(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid

C13H17NO4 — CID 107834540

IUPAC(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
SMILESCc1cccc(CC(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9-3-2-4-10(7-9)8-12(16)14-6-5-11(15)13(17)18/h2-4,7,11,15H,5-6,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyWVUHTRLKXJNVCB-NSHDSACASA-N
MW251.28 g/mol
LogP0.49
Rot. Bonds6

About (2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid

(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid (PubChem CID 107834540) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
PubChem CID107834540
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
SMILESCc1cccc(CC(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9-3-2-4-10(7-9)8-12(16)14-6-5-11(15)13(17)18/h2-4,7,11,15H,5-6,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyWVUHTRLKXJNVCB-NSHDSACASA-N
XLogP0.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
(2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid
CID 114006651
N-[2-(diethylamino)ethyl]-2-(3-methylphenyl)acetamide
CID 17144542
N-(5-hydroxy-4-methylpentyl)-2-(3-methylphenyl)acetamide
CID 113340866
methyl 2-hydroxy-3-[[2-(3-methylphenyl)acetyl]amino]propanoate
CID 103879292
N-(5-bromo-4-methylpentyl)-2-(3-methylphenyl)acetamide
CID 106157270
N-(5-chloro-4-methylpentyl)-2-(3-methylphenyl)acetamide
CID 114151356
2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
CID 66165783
(2S)-2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanoic acid
CID 114006419
N-[3-(diethylamino)propyl]-2-(3-methylphenyl)acetamide
CID 127120142
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110
N-(6-bromohexyl)-2-(3-methylphenyl)acetamide
CID 107847492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid (CID 107834540) is (2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid is Cc1cccc(CC(=O)NCC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid?
The InChIKey is WVUHTRLKXJNVCB-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-3-2-4-10(7-9)8-12(16)14-6-5-11(15)13(17)18/h2-4,7,11,15H,5-6,8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 107834540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).