3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid

C14H19NO4S — CID 103152885

IUPAC3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid
SMILESCOC(CNC(=O)CCSc1ccccc1)CC(=O)O
InChIInChI=1S/C14H19NO4S/c1-19-11(9-14(17)18)10-15-13(16)7-8-20-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyFVZOVIFHILQFHH-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.77
Rot. Bonds9

About 3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid

3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid (PubChem CID 103152885) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid
PubChem CID103152885
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid
SMILESCOC(CNC(=O)CCSc1ccccc1)CC(=O)O
InChIInChI=1S/C14H19NO4S/c1-19-11(9-14(17)18)10-15-13(16)7-8-20-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyFVZOVIFHILQFHH-UHFFFAOYSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-(4-phenoxybutanoylamino)butanoic acid
CID 103152721
3-methoxy-4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]butanoic acid
CID 103153245
3-methoxy-4-[3-(4-methylphenoxy)propanoylamino]butanoic acid
CID 103153206
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 55350071
4-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43239197
N-(3-methoxypropyl)-3-phenylsulfanylpropanamide
CID 3138314
3-methoxy-4-(phenylcarbamoylamino)butanoic acid
CID 103153417
methyl 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)propanoate
CID 43405741
3-methoxy-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 103153021
4-(4-aminopentanoylamino)-3-methoxybutanoic acid
CID 103157265
N-[(2S)-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 94665540
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid (CID 103152885) is 3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid is COC(CNC(=O)CCSc1ccccc1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid?
The InChIKey is FVZOVIFHILQFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-11(9-14(17)18)10-15-13(16)7-8-20-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid?
3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-phenylsulfanylpropanoylamino)butanoic acid is sourced from PubChem (CID 103152885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).