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

C13H17NO4 — CID 43235600

IUPAC3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
SMILESCc1ccc(CC(=O)NC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C13H17NO4/c1-8-3-5-10(6-4-8)7-11(16)14-12(9(2)15)13(17)18/h3-6,9,12,15H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVBVPYFQFOGRBGX-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.49
Rot. Bonds5

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

3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid (PubChem CID 43235600) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
PubChem CID43235600
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
SMILESCc1ccc(CC(=O)NC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C13H17NO4/c1-8-3-5-10(6-4-8)7-11(16)14-12(9(2)15)13(17)18/h3-6,9,12,15H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVBVPYFQFOGRBGX-UHFFFAOYSA-N
XLogP0.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43238806
3-hydroxy-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43183385
(2R,3S)-3-hydroxy-2-[2-(4-methylphenyl)ethoxycarbonylamino]butanoic acid
CID 86699909
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 28934153
(2S,3R)-2-[[2-(3-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 94460369
3-hydroxy-2-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 55100610
(2R)-3-methyl-2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
CID 119369042
2-[[2-(2-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 43175926
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238738
(2S)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172923
(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
CID 104965265

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid (CID 43235600) is 3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid is Cc1ccc(CC(=O)NC(C(=O)O)C(C)O)cc1.
What is the InChIKey of 3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid?
The InChIKey is VBVPYFQFOGRBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-3-5-10(6-4-8)7-11(16)14-12(9(2)15)13(17)18/h3-6,9,12,15H,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid?
3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43235600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).