2-(benzylamino)-3-sulfanylpropanoic acid

C10H13NO2S — CID 15366953

IUPAC2-(benzylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NCc1ccccc1
InChIInChI=1S/C10H13NO2S/c12-10(13)9(7-14)11-6-8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,12,13)
InChIKeyUAYNVVPNQUUEEZ-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.16
Rot. Bonds5

About 2-(benzylamino)-3-sulfanylpropanoic acid

2-(benzylamino)-3-sulfanylpropanoic acid (PubChem CID 15366953) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(benzylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-3-sulfanylpropanoic acid
PubChem CID15366953
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name2-(benzylamino)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NCc1ccccc1
InChIInChI=1S/C10H13NO2S/c12-10(13)9(7-14)11-6-8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,12,13)
InChIKeyUAYNVVPNQUUEEZ-UHFFFAOYSA-N
XLogP1.16
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(benzylamino)-3-sulfanylpropanoic acid (CID 15366953) is 2-(benzylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(benzylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(benzylamino)-3-sulfanylpropanoic acid is O=C(O)C(CS)NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-3-sulfanylpropanoic acid?
The InChIKey is UAYNVVPNQUUEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c12-10(13)9(7-14)11-6-8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,12,13).
What are the key properties of 2-(benzylamino)-3-sulfanylpropanoic acid?
2-(benzylamino)-3-sulfanylpropanoic acid has a molecular weight of 211.29 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 15366953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).