(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid

C15H18N2O3S — CID 103926764

IUPAC(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1ccccc1SCC#N)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)12(14(19)20)17-13(18)10-6-4-5-7-11(10)21-9-8-16/h4-7,12H,9H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyHIQJBSDVESFZDH-LBPRGKRZSA-N
MW306.39 g/mol
LogP2.53
Rot. Bonds5

About (2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid

(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 103926764) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is (2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID103926764
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)c1ccccc1SCC#N)C(=O)O
InChIInChI=1S/C15H18N2O3S/c1-15(2,3)12(14(19)20)17-13(18)10-6-4-5-7-11(10)21-9-8-16/h4-7,12H,9H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyHIQJBSDVESFZDH-LBPRGKRZSA-N
XLogP2.53
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81076404
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807
2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
CID 113278521
2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide
CID 42909036
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907
(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 113353045
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66178952
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952
2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712529
(2S)-2-[(2-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143653

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid (CID 103926764) is (2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)c1ccccc1SCC#N)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is HIQJBSDVESFZDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-15(2,3)12(14(19)20)17-13(18)10-6-4-5-7-11(10)21-9-8-16/h4-7,12H,9H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid?
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 306.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103926764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).