(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H13BrClNO3S — CID 93302632

IUPAC(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C12H13BrClNO3S/c1-19-5-4-10(12(17)18)15-11(16)8-6-7(13)2-3-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyPZLSXHKEKYWPTP-SNVBAGLBSA-N
MW366.66 g/mol
LogP3.04
Rot. Bonds6

About (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 93302632) has the molecular formula C12H13BrClNO3S and a molecular weight of 366.66 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID93302632
Molecular FormulaC12H13BrClNO3S
Molecular Weight366.66 g/mol
Exact Mass364.95
IUPAC Name(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C12H13BrClNO3S/c1-19-5-4-10(12(17)18)15-11(16)8-6-7(13)2-3-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyPZLSXHKEKYWPTP-SNVBAGLBSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.66
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic 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-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909174
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62960210
(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906141
2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 43238697
(2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114036564
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]propanoic acid
CID 78972945
2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 103602658
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 93302632) is (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1cc(Br)ccc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PZLSXHKEKYWPTP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13BrClNO3S/c1-19-5-4-10(12(17)18)15-11(16)8-6-7(13)2-3-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 366.66 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 93302632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).