Chemical Properties of L-Alanine, N-L-alanyl- (CAS 1948-31-8)

InChI

InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1

InChI Key

DEFJQIDDEAULHB-IMJSIDKUSA-N

Formula

C6H12N2O3

SMILES

CC(N)C(=O)NC(C)C(=O)O

Molecular Weight¹

160.17

CAS

1948-31-8

Other Names

• .alpha.-alanylalanine
• Ala-ala
• Alanylalanine
• L-alanyl-L-alanine
• N-(2-Aminopropanoyl)alanine. (L)-
• N-L-alanyl-L-alanine
• alanine, N-L-alanyl-, L-
• di-L-alanine
• dialanine
• «alpha»-Alanylalanine

• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
BasG	[887.00; 905.60]	kJ/mol
BasG	905.60	kJ/mol	NIST
BasG	894.50 ± 1.20	kJ/mol	NIST
BasG	896.20 ± 6.30	kJ/mol	NIST
BasG	887.00 ± 3.00	kJ/mol	NIST
ΔfH°gas	-627.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.29	kJ/mol	Joback Calculated Property
IE	8.62	eV	Relay (1.0) Calculated Property
log10WS	-0.28		Relay (1.0) Calculated Property
logPoct/wat	-1.077		Crippen Calculated Property
McVol	124.370	ml/mol	McGowan Calculated Property
Tfus	509.40	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[333.99; 382.61]	J/mol×K	[658.08; 872.78]
Cp,gas	333.99	J/mol×K	658.08	Joback Calculated Property
Cp,gas	343.59	J/mol×K	693.86	Joback Calculated Property
Cp,gas	352.55	J/mol×K	729.65	Joback Calculated Property
Cp,gas	360.91	J/mol×K	765.43	Joback Calculated Property
Cp,gas	368.69	J/mol×K	801.21	Joback Calculated Property
Cp,gas	375.91	J/mol×K	837.00	Joback Calculated Property
Cp,gas	382.61	J/mol×K	872.78	Joback Calculated Property
Cp,solid	194.90	J/mol×K	298.00	NIST

Similar Compounds

Find more compounds similar to L-Alanine, N-L-alanyl-.

Mixtures

• L-Alanine, N-L-alanyl- + Water + 6-[D-(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• L-Alanine, N-L-alanyl- + Water

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Solvation behaviour of dipeptides of alanine in aqueous solutions of antibacterial drug ampicillin at different temperatures
• Joback Method
• McGowan Method
• NIST Webbook

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