2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid

C12H16N2O3 — CID 67359772

IUPAC2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
SMILESCC(NC(=O)CC(N)C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-8(9-5-3-2-4-6-9)14-11(15)7-10(13)12(16)17/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyIQQCWXAEHXXBFM-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.67
Rot. Bonds5

About 2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid

2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid (PubChem CID 67359772) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
PubChem CID67359772
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
SMILESCC(NC(=O)CC(N)C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O3/c1-8(9-5-3-2-4-6-9)14-11(15)7-10(13)12(16)17/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyIQQCWXAEHXXBFM-UHFFFAOYSA-N
XLogP0.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
4-amino-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 70328531
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
(3S)-3-amino-3-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propanamide
CID 122368237
(2R)-2-methyl-N,N'-bis[(1R)-1-phenylethyl]butanediamide
CID 42563153
2-amino-4-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylbutanoic acid
CID 60920875
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
(3S)-3-amino-3-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]propanamide
CID 122368235
N-(1-phenylethyl)-3-trimethylsilylbutanamide
CID 101207602
(3R)-3-methyl-5-oxo-5-[[(1S)-1-phenylethyl]amino]pentanoate
CID 7321191
(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
CID 2412800
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid?
The IUPAC name of 2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid (CID 67359772) is 2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid is CC(NC(=O)CC(N)C(=O)O)c1ccccc1.
What is the InChIKey of 2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid?
The InChIKey is IQQCWXAEHXXBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(9-5-3-2-4-6-9)14-11(15)7-10(13)12(16)17/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid?
2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid is sourced from PubChem (CID 67359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).