(2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid

C7H13NO4 — CID 87693750

IUPAC(2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid
SMILESCC[C@H](N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-3-5(7(11)12)8-4(2)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m1/s1
InChIKeyXXMHNPXIXOYWGQ-UHNVWZDZSA-N
MW175.18 g/mol
LogP-0.09
Rot. Bonds5

About (2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid

(2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid (PubChem CID 87693750) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid
PubChem CID87693750
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid
SMILESCC[C@H](N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C7H13NO4/c1-3-5(7(11)12)8-4(2)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m1/s1
InChIKeyXXMHNPXIXOYWGQ-UHNVWZDZSA-N
XLogP-0.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Nmda
CID 22880
N-Methyl-L-Alanine
CID 5288725
N-Methylaspartic acid
CID 4376
Alanopine
CID 439943
N-(Carboxymethyl)-beta-alanine
CID 281622
(2R)-2-(methylamino)propanoic acid
CID 92973
N-Methyl-L-valine
CID 444080
2-(Acetylamino)butanoic acid
CID 306107
(2S)-2-propanamidopropanoic acid
CID 22788191
N-(1-Oxopropyl)alanine
CID 321155
N-Methyl-DL-Alanine
CID 4377
N-(Carboxymethyl)-D-alanine
CID 5462254

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid (CID 87693750) is (2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid is CC[C@H](N[C@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid?
The InChIKey is XXMHNPXIXOYWGQ-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-5(7(11)12)8-4(2)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m1/s1.
What are the key properties of (2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid?
(2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid has a molecular weight of 175.18 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-1-carboxyethyl]amino]butanoic acid is sourced from PubChem (CID 87693750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).