2-(benzhydrylamino)-3-sulfanylpropanoic acid

C16H17NO2S — CID 139416147

IUPAC2-(benzhydrylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO2S/c18-16(19)14(11-20)17-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15,17,20H,11H2,(H,18,19)
InChIKeyMTBCMHWRFWMLEV-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.75
Rot. Bonds6

About 2-(benzhydrylamino)-3-sulfanylpropanoic acid

2-(benzhydrylamino)-3-sulfanylpropanoic acid (PubChem CID 139416147) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(benzhydrylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(benzhydrylamino)-3-sulfanylpropanoic acid
PubChem CID139416147
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-(benzhydrylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO2S/c18-16(19)14(11-20)17-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15,17,20H,11H2,(H,18,19)
InChIKeyMTBCMHWRFWMLEV-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydrylamino)pentanoic acid
CID 65055273
(2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid
CID 167496389
2-anilino-3-sulfanylpropanoic acid
CID 87519071
(2R)-2-anilino-3-sulfanylpropanoic acid;hydrobromide
CID 71352258
(4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid
CID 20638854
ethyl (2S)-2-(benzhydrylamino)butanoate
CID 102386822
(2R)-2-[(2-chlorobenzoyl)amino]-3-sulfanylpropanoic acid
CID 142708990
2-[[1,3-dioxo-1-(2-phenylphenyl)butan-2-yl]amino]-3-sulfanylpropanoic acid
CID 141263868
2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid
CID 140569337
2-[[phenyl(thiophen-2-yl)methyl]amino]butanoic acid
CID 115352761
(2S)-2-[(2-oxo-3-phenylpentyl)amino]-3-sulfanylpropanoic acid
CID 87373514
2-anilino-3-sulfanylpropanoic acid;sulfuric acid;hydrochloride
CID 175420223

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(benzhydrylamino)-3-sulfanylpropanoic acid (CID 139416147) is 2-(benzhydrylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(benzhydrylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(benzhydrylamino)-3-sulfanylpropanoic acid is O=C(O)C(CS)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylamino)-3-sulfanylpropanoic acid?
The InChIKey is MTBCMHWRFWMLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)14(11-20)17-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-15,17,20H,11H2,(H,18,19).
What are the key properties of 2-(benzhydrylamino)-3-sulfanylpropanoic acid?
2-(benzhydrylamino)-3-sulfanylpropanoic acid has a molecular weight of 287.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 139416147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).