(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid

C13H17NO4S — CID 119238130

IUPAC(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
SMILESCOc1ccc(SC(C)C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-8(13(16)17)14-12(15)9(2)19-11-6-4-10(18-3)5-7-11/h4-9H,1-3H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyGHHRGAJXEMDXQX-IENPIDJESA-N
MW283.35 g/mol
LogP1.77
Rot. Bonds6

About (2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid

(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid (PubChem CID 119238130) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
PubChem CID119238130
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
SMILESCOc1ccc(SC(C)C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C13H17NO4S/c1-8(13(16)17)14-12(15)9(2)19-11-6-4-10(18-3)5-7-11/h4-9H,1-3H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1
InChIKeyGHHRGAJXEMDXQX-IENPIDJESA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 119368545
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344
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
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylpropyl]propanamide
CID 28572284
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
(2S)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-phenylsulfanylpropanamide
CID 94027318
(2S)-2-(4-methoxyphenyl)sulfanyl-N-pentylpropanamide
CID 38016340
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 60506189
2-(4-methoxyphenyl)sulfanyl-N-(1-phenylbutyl)propanamide
CID 60518630

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid (CID 119238130) is (2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid is COc1ccc(SC(C)C(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid?
The InChIKey is GHHRGAJXEMDXQX-IENPIDJESA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8(13(16)17)14-12(15)9(2)19-11-6-4-10(18-3)5-7-11/h4-9H,1-3H3,(H,14,15)(H,16,17)/t8-,9?/m0/s1.
What are the key properties of (2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid?
(2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid is sourced from PubChem (CID 119238130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).