(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid

C14H19NO3 — CID 119942798

IUPAC(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid
SMILESCC(C)C(C(=O)N[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-9(2)12(11-7-5-4-6-8-11)13(16)15-10(3)14(17)18/h4-10,12H,1-3H3,(H,15,16)(H,17,18)/t10-,12?/m0/s1
InChIKeyALZRDMGBHQDTMQ-NUHJPDEHSA-N
MW249.31 g/mol
LogP2.02
Rot. Bonds5

About (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid

(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid (PubChem CID 119942798) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid
PubChem CID119942798
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid
SMILESCC(C)C(C(=O)N[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-9(2)12(11-7-5-4-6-8-11)13(16)15-10(3)14(17)18/h4-10,12H,1-3H3,(H,15,16)(H,17,18)/t10-,12?/m0/s1
InChIKeyALZRDMGBHQDTMQ-NUHJPDEHSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoic acid
CID 14503812
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
(2S)-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 78986376
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468
(2R)-3-methyl-N-[2-[2-[[(2S)-3-methyl-2-phenylbutanoyl]amino]ethoxy]ethyl]-2-phenylbutanamide
CID 122660054
(2S)-N-[(R)-cyclopentyl(phenyl)methyl]-3-methyl-2-phenylbutanamide
CID 7447883
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
1-hydroxy-4-methyl-3-phenylpentan-2-one
CID 46916077
2-[(3-methyl-2-phenoxybutanoyl)amino]propanoic acid
CID 82042687
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
2-(2-phenoxypropanoylamino)propanoic acid
CID 43092023
N-(1,3-dihydroxypropan-2-yl)-3-methyl-2-phenylpentanamide
CID 65315116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid (CID 119942798) is (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid is CC(C)C(C(=O)N[C@@H](C)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid?
The InChIKey is ALZRDMGBHQDTMQ-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)12(11-7-5-4-6-8-11)13(16)15-10(3)14(17)18/h4-10,12H,1-3H3,(H,15,16)(H,17,18)/t10-,12?/m0/s1.
What are the key properties of (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid?
(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 119942798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).