(2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid

C15H21NO4S — CID 119368545

IUPAC(2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(SC(C)C(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO4S/c1-9(2)13(15(18)19)16-14(17)10(3)21-12-7-5-11(20-4)6-8-12/h5-10,13H,1-4H3,(H,16,17)(H,18,19)/t10?,13-/m1/s1
InChIKeyLYDBKPWAJWETJQ-JLOHTSLTSA-N
MW311.40 g/mol
LogP2.40
Rot. Bonds7

About (2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid

(2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid (PubChem CID 119368545) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
PubChem CID119368545
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(SC(C)C(=O)N[C@@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO4S/c1-9(2)13(15(18)19)16-14(17)10(3)21-12-7-5-11(20-4)6-8-12/h5-10,13H,1-4H3,(H,16,17)(H,18,19)/t10?,13-/m1/s1
InChIKeyLYDBKPWAJWETJQ-JLOHTSLTSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119238130
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
(2R)-2-[2-(4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 119369486
N-(1-amino-4-methylpentan-2-yl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119585532
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94013079
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylpropyl]propanamide
CID 28572284
(2R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 94012194
2-(4-methoxyphenyl)sulfanyl-N-(1-phenylbutyl)propanamide
CID 60518630
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 60506189
(2S)-N-(4-methoxyphenyl)-2-phenylsulfanylpropanamide
CID 875705
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid (CID 119368545) is (2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid is COc1ccc(SC(C)C(=O)N[C@@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
The InChIKey is LYDBKPWAJWETJQ-JLOHTSLTSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-9(2)13(15(18)19)16-14(17)10(3)21-12-7-5-11(20-4)6-8-12/h5-10,13H,1-4H3,(H,16,17)(H,18,19)/t10?,13-/m1/s1.
What are the key properties of (2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid?
(2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119368545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).