(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid

C11H11ClFNO4 — CID 114004822

IUPAC(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cccc(F)c1Cl
InChIInChI=1S/C11H11ClFNO4/c12-9-6(2-1-3-7(9)13)10(16)14-8(4-5-15)11(17)18/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyNJTOWLASTMQQFJ-QMMMGPOBSA-N
MW275.66 g/mol
LogP1.04
Rot. Bonds5

About (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid

(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 114004822) has the molecular formula C11H11ClFNO4 and a molecular weight of 275.66 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID114004822
Molecular FormulaC11H11ClFNO4
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cccc(F)c1Cl
InChIInChI=1S/C11H11ClFNO4/c12-9-6(2-1-3-7(9)13)10(16)14-8(4-5-15)11(17)18/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyNJTOWLASTMQQFJ-QMMMGPOBSA-N
XLogP1.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004845
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459
2-chloro-3-fluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
CID 97328535
methyl 2-[(2-chloro-3-fluorobenzoyl)amino]-3-hydroxypropanoate
CID 81462130
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
(2R)-2-[(2-chloro-4-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114005057
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 114004889
(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823072
(2R)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 107823547
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid (CID 114004822) is (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1cccc(F)c1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is NJTOWLASTMQQFJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11ClFNO4/c12-9-6(2-1-3-7(9)13)10(16)14-8(4-5-15)11(17)18/h1-3,8,15H,4-5H2,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 275.66 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114004822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).