(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid

C13H16FNO4 — CID 113281512

IUPAC(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(F)ccc1O)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-3-7(2)11(13(18)19)15-12(17)9-6-8(14)4-5-10(9)16/h4-7,11,16H,3H2,1-2H3,(H,15,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyJZNKJOMBQCWGMW-QRIDDKLISA-N
MW269.27 g/mol
LogP1.76
Rot. Bonds5

About (2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid

(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid (PubChem CID 113281512) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
PubChem CID113281512
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cc(F)ccc1O)C(=O)O
InChIInChI=1S/C13H16FNO4/c1-3-7(2)11(13(18)19)15-12(17)9-6-8(14)4-5-10(9)16/h4-7,11,16H,3H2,1-2H3,(H,15,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyJZNKJOMBQCWGMW-QRIDDKLISA-N
XLogP1.76
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 61173591
(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
CID 61174665
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647
ethyl 2-[(5-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 115298966
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
5-fluoro-2-hydroxy-N-(3-oxopentan-2-yl)benzamide
CID 115298768
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
(2S)-3-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749135
6-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylheptanoic acid
CID 115298555
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid (CID 113281512) is (2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1cc(F)ccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is JZNKJOMBQCWGMW-QRIDDKLISA-N. The full InChI is InChI=1S/C13H16FNO4/c1-3-7(2)11(13(18)19)15-12(17)9-6-8(14)4-5-10(9)16/h4-7,11,16H,3H2,1-2H3,(H,15,17)(H,18,19)/t7?,11-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid?
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 113281512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).