(2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid

C14H19NO4 — CID 114006651

IUPAC(2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid
SMILESCc1ccc(C)c(CC(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-9-3-4-10(2)11(7-9)8-13(17)15-6-5-12(16)14(18)19/h3-4,7,12,16H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyAYPLNBWWJLTZOQ-LBPRGKRZSA-N
MW265.31 g/mol
LogP0.80
Rot. Bonds6

About (2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid (PubChem CID 114006651) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid
PubChem CID114006651
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid
SMILESCc1ccc(C)c(CC(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C14H19NO4/c1-9-3-4-10(2)11(7-9)8-13(17)15-6-5-12(16)14(18)19/h3-4,7,12,16H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyAYPLNBWWJLTZOQ-LBPRGKRZSA-N
XLogP0.80
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-4-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 107834540
4-[(2-amino-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107836086
(2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 114006664
4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832609
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoic acid
CID 62538173
2-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62539659
2-[2-[[2-(2,5-dimethylphenyl)acetyl]amino]ethoxy]acetic acid
CID 79468988
2-hydroxy-4-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]butanoic acid
CID 107831855
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
(2S)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62538832
(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
N-(2-bromoprop-2-enyl)-2-(2,5-dimethylphenyl)acetamide
CID 115609084

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid (CID 114006651) is (2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid is Cc1ccc(C)c(CC(=O)NCC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid?
The InChIKey is AYPLNBWWJLTZOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-3-4-10(2)11(7-9)8-13(17)15-6-5-12(16)14(18)19/h3-4,7,12,16H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114006651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).