2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid

C17H19NO3S — CID 175100002

IUPAC2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid
SMILESCOC(c1ccccc1)C(NSCc1ccccc1)C(=O)O
InChIInChI=1S/C17H19NO3S/c1-21-16(14-10-6-3-7-11-14)15(17(19)20)18-22-12-13-8-4-2-5-9-13/h2-11,15-16,18H,12H2,1H3,(H,19,20)
InChIKeyLVFHXGPBMPIKGF-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.27
Rot. Bonds8

About 2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid

2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid (PubChem CID 175100002) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid
PubChem CID175100002
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid
SMILESCOC(c1ccccc1)C(NSCc1ccccc1)C(=O)O
InChIInChI=1S/C17H19NO3S/c1-21-16(14-10-6-3-7-11-14)15(17(19)20)18-22-12-13-8-4-2-5-9-13/h2-11,15-16,18H,12H2,1H3,(H,19,20)
InChIKeyLVFHXGPBMPIKGF-UHFFFAOYSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-methoxy-2-(methylamino)-1,3-diphenylpropan-1-one
CID 910794
(2R)-2-[benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methoxy-3-phenylpropanoic acid
CID 122512697
(2R)-3-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid
CID 174463227
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid
CID 10827727
methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10538647
methyl (2R)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10658335
(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 122372451
(2S,3R)-3-methoxy-3-phenylpropane-1,2-diol
CID 14249015
(3-benzylsulfanylthiophen-2-yl) methyl carbonate
CID 22362910

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid?
The IUPAC name of 2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid (CID 175100002) is 2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid.
What is the SMILES notation for 2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid?
The canonical SMILES for 2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid is COC(c1ccccc1)C(NSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid?
The InChIKey is LVFHXGPBMPIKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-21-16(14-10-6-3-7-11-14)15(17(19)20)18-22-12-13-8-4-2-5-9-13/h2-11,15-16,18H,12H2,1H3,(H,19,20).
What are the key properties of 2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid?
2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid has a molecular weight of 317.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylamino)-3-methoxy-3-phenylpropanoic acid is sourced from PubChem (CID 175100002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).