(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H12BrF2NO3S — CID 104906141

IUPAC(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1c(F)cc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H12BrF2NO3S/c1-20-3-2-9(12(18)19)16-11(17)10-7(14)4-6(13)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyMOYCSAUZUYUVJU-SECBINFHSA-N
MW368.20 g/mol
LogP2.66
Rot. Bonds6

About (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906141) has the molecular formula C12H12BrF2NO3S and a molecular weight of 368.20 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104906141
Molecular FormulaC12H12BrF2NO3S
Molecular Weight368.20 g/mol
Exact Mass366.97
IUPAC Name(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1c(F)cc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H12BrF2NO3S/c1-20-3-2-9(12(18)19)16-11(17)10-7(14)4-6(13)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyMOYCSAUZUYUVJU-SECBINFHSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

4-bromo-2,6-difluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 75378516
2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 114212487
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 113460475
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
2-[(5-bromopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 3136476
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909174
2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 43106288

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 104906141) is (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1c(F)cc(Br)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MOYCSAUZUYUVJU-SECBINFHSA-N. The full InChI is InChI=1S/C12H12BrF2NO3S/c1-20-3-2-9(12(18)19)16-11(17)10-7(14)4-6(13)5-8(10)15/h4-5,9H,2-3H2,1H3,(H,16,17)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 368.20 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).