(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid

C11H11BrClNO4 — CID 114004845

IUPAC(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cccc(Br)c1Cl
InChIInChI=1S/C11H11BrClNO4/c12-7-3-1-2-6(9(7)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
InChIKeyDYYGAVRXRFJLKP-QMMMGPOBSA-N
MW336.57 g/mol
LogP1.67
Rot. Bonds5

About (2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid

(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 114004845) has the molecular formula C11H11BrClNO4 and a molecular weight of 336.57 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID114004845
Molecular FormulaC11H11BrClNO4
Molecular Weight336.57 g/mol
Exact Mass334.96
IUPAC Name(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(N[C@@H](CCO)C(=O)O)c1cccc(Br)c1Cl
InChIInChI=1S/C11H11BrClNO4/c12-7-3-1-2-6(9(7)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
InChIKeyDYYGAVRXRFJLKP-QMMMGPOBSA-N
XLogP1.67
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823072
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
3-bromo-2-chloro-N-(2-hydroxyethyl)benzamide
CID 103993764
5-[(3-bromo-2-chlorobenzoyl)amino]hexanoic acid
CID 113402887
3-bromo-2-chloro-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 103994750
(2S)-2-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 107821847
4-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 114006274
(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107824809
(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833301
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid (CID 114004845) is (2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid is O=C(N[C@@H](CCO)C(=O)O)c1cccc(Br)c1Cl.
What is the InChIKey of (2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is DYYGAVRXRFJLKP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BrClNO4/c12-7-3-1-2-6(9(7)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-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 336.57 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114004845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).