(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H15BrN2O3S — CID 104909174

IUPAC(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(Br)cc1N)C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyKKOMFHCSGMFOPX-SNVBAGLBSA-N
MW347.23 g/mol
LogP1.97
Rot. Bonds6

About (2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104909174) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is (2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104909174
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(Br)cc1N)C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyKKOMFHCSGMFOPX-SNVBAGLBSA-N
XLogP1.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
CID 79722795
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 82546323
(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62960210
2-amino-4-bromo-N-(5-methylhexan-2-yl)benzamide
CID 79714925

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 104909174) is (2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1ccc(Br)cc1N)C(=O)O.
What is the InChIKey of (2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KKOMFHCSGMFOPX-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 347.23 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).