(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid

C13H17NO4S — CID 61151903

IUPAC(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
SMILESCc1ccc(SCCC(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-9-2-4-10(5-3-9)19-7-6-12(16)14-11(8-15)13(17)18/h2-5,11,15H,6-8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyIIROXYQYHKJSJH-NSHDSACASA-N
MW283.35 g/mol
LogP1.04
Rot. Bonds7

About (2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid

(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid (PubChem CID 61151903) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
PubChem CID61151903
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid
SMILESCc1ccc(SCCC(=O)N[C@@H](CO)C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-9-2-4-10(5-3-9)19-7-6-12(16)14-11(8-15)13(17)18/h2-5,11,15H,6-8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyIIROXYQYHKJSJH-NSHDSACASA-N
XLogP1.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate
CID 43405741
N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
3-(4-methylphenyl)sulfanyl-N-[(1R)-1-phenylpropyl]propanamide
CID 94027994
N-[(4-methylphenyl)-phenylmethyl]-3-phenylsulfanylpropanamide
CID 16549377
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 99130631
N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 53278970
(2S)-2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-3-hydroxypropanoic acid
CID 61152189
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(4-methylphenyl)sulfanylpropanamide
CID 107847155
(2R)-2-[3-(2,4-dimethylphenoxy)propanoylamino]-3-hydroxypropanoic acid
CID 80750754
N-(1,3-dihydroxypropan-2-yl)-3-phenylsulfanylpropanamide
CID 65315150

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid (CID 61151903) is (2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid is Cc1ccc(SCCC(=O)N[C@@H](CO)C(=O)O)cc1.
What is the InChIKey of (2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid?
The InChIKey is IIROXYQYHKJSJH-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-2-4-10(5-3-9)19-7-6-12(16)14-11(8-15)13(17)18/h2-5,11,15H,6-8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid?
(2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[3-(4-methylphenyl)sulfanylpropanoylamino]propanoic acid is sourced from PubChem (CID 61151903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).