(2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid

C16H23NO3S — CID 119363699

IUPAC(2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccccc1SC(C)C)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-10(2)9-13(16(19)20)17-15(18)12-7-5-6-8-14(12)21-11(3)4/h5-8,10-11,13H,9H2,1-4H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyFVUOXXZBQMCNJF-CYBMUJFWSA-N
MW309.43 g/mol
LogP3.42
Rot. Bonds7

About (2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid

(2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid (PubChem CID 119363699) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid
PubChem CID119363699
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccccc1SC(C)C)C(=O)O
InChIInChI=1S/C16H23NO3S/c1-10(2)9-13(16(19)20)17-15(18)12-7-5-6-8-14(12)21-11(3)4/h5-8,10-11,13H,9H2,1-4H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyFVUOXXZBQMCNJF-CYBMUJFWSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 42255886
(2R)-4-methyl-2-[(2-methylsulfonylbenzoyl)amino]pentanoic acid
CID 41119776
N-pentan-3-yl-2-propan-2-ylsulfanylbenzamide
CID 17224632
N-[(1R)-1-phenylethyl]-2-propan-2-ylsulfanylbenzamide
CID 9172998
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoic acid
CID 43387400
4-methyl-2-[(9-oxofluorene-4-carbonyl)amino]pentanoic acid
CID 4974681
(2R)-4-methyl-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]pentanoic acid
CID 119363334
(2R)-2-[[2-(2-methoxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 167810272
N-[1-(4-methoxyphenyl)-3-methylbutyl]-2-propan-2-ylsulfanylbenzamide
CID 132655838
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
CID 78910261
2-[(2-chloro-3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 81361459

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid (CID 119363699) is (2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid is CC(C)C[C@@H](NC(=O)c1ccccc1SC(C)C)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid?
The InChIKey is FVUOXXZBQMCNJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-10(2)9-13(16(19)20)17-15(18)12-7-5-6-8-14(12)21-11(3)4/h5-8,10-11,13H,9H2,1-4H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid?
(2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid has a molecular weight of 309.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2-propan-2-ylsulfanylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 119363699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).