3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid

C22H22N2O2S — CID 10022561

IUPAC3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid
SMILESN[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)c(-c2ccccc2)c1
InChIInChI=1S/C22H22N2O2S/c23-18(14-27)13-24-19-9-10-20(16-7-4-8-17(11-16)22(25)26)21(12-19)15-5-2-1-3-6-15/h1-12,18,24,27H,13-14,23H2,(H,25,26)/t18-/m1/s1
InChIKeyLEOFHPLVHZUFJS-GOSISDBHSA-N
MW378.50 g/mol
LogP4.39
Rot. Bonds7

About 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid

3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid (PubChem CID 10022561) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid
PubChem CID10022561
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid
SMILESN[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)c(-c2ccccc2)c1
InChIInChI=1S/C22H22N2O2S/c23-18(14-27)13-24-19-9-10-20(16-7-4-8-17(11-16)22(25)26)21(12-19)15-5-2-1-3-6-15/h1-12,18,24,27H,13-14,23H2,(H,25,26)/t18-/m1/s1
InChIKeyLEOFHPLVHZUFJS-GOSISDBHSA-N
XLogP4.39
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid?
The IUPAC name of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid (CID 10022561) is 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid is N[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)c(-c2ccccc2)c1.
What is the InChIKey of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid?
The InChIKey is LEOFHPLVHZUFJS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N2O2S/c23-18(14-27)13-24-19-9-10-20(16-7-4-8-17(11-16)22(25)26)21(12-19)15-5-2-1-3-6-15/h1-12,18,24,27H,13-14,23H2,(H,25,26)/t18-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid?
3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid has a molecular weight of 378.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid is sourced from PubChem (CID 10022561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).