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

C11H11ClFNO4 — CID 114025765

IUPAC(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C11H11ClFNO4/c1-5(15)9(11(17)18)14-10(16)6-2-3-7(12)8(13)4-6/h2-5,9,15H,1H3,(H,14,16)(H,17,18)/t5-,9+/m1/s1
InChIKeySQENJDWLZRFMIU-ANLVUFKYSA-N
MW275.66 g/mol
LogP1.04
Rot. Bonds4

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

(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid (PubChem CID 114025765) has the molecular formula C11H11ClFNO4 and a molecular weight of 275.66 g/mol. Its IUPAC name is (2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
PubChem CID114025765
Molecular FormulaC11H11ClFNO4
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(Cl)c(F)c1)C(=O)O
InChIInChI=1S/C11H11ClFNO4/c1-5(15)9(11(17)18)14-10(16)6-2-3-7(12)8(13)4-6/h2-5,9,15H,1H3,(H,14,16)(H,17,18)/t5-,9+/m1/s1
InChIKeySQENJDWLZRFMIU-ANLVUFKYSA-N
XLogP1.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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

(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-3-methylbutanoic acid
CID 107997954
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
(2S,3R)-2-[(3-amino-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
CID 104965391
4-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107994502
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
(2S,3R)-3-hydroxy-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 104964409
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
(2R)-4-amino-2-[(4-chloro-3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 107998151

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid (CID 114025765) is (2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)c1ccc(Cl)c(F)c1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is SQENJDWLZRFMIU-ANLVUFKYSA-N. The full InChI is InChI=1S/C11H11ClFNO4/c1-5(15)9(11(17)18)14-10(16)6-2-3-7(12)8(13)4-6/h2-5,9,15H,1H3,(H,14,16)(H,17,18)/t5-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 275.66 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 114025765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).