(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid

C15H21NO3S — CID 78975535

IUPAC(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCSc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-11(2)10-13(15(18)19)16-14(17)8-9-20-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyWYZWNJRVVREOAT-CYBMUJFWSA-N
MW295.40 g/mol
LogP2.78
Rot. Bonds8

About (2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid

(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid (PubChem CID 78975535) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
PubChem CID78975535
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)CCSc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3S/c1-11(2)10-13(15(18)19)16-14(17)8-9-20-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyWYZWNJRVVREOAT-CYBMUJFWSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
(2S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695335
N-(1-hydroxy-4-methylpentan-2-yl)-3-phenylsulfanylpropanamide
CID 61246212
N-[(2S)-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 94665540
3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43238728
4-methyl-2-(3-methylsulfanylpropanoylamino)pentanoic acid
CID 43183366
methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate
CID 43405741
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide
CID 92675238
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 79253088
(2R)-4-methyl-2-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119363955
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
CID 61151903
N-(1,3-dihydroxypropan-2-yl)-3-phenylsulfanylpropanamide
CID 65315150

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid (CID 78975535) is (2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid is CC(C)C[C@@H](NC(=O)CCSc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid?
The InChIKey is WYZWNJRVVREOAT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)10-13(15(18)19)16-14(17)8-9-20-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid?
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid is sourced from PubChem (CID 78975535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).