3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid

C17H20N2O2S — CID 10519494

IUPAC3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid
SMILESN[C@@H](CS)CNCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H20N2O2S/c18-16(11-22)10-19-9-12-3-1-4-13(7-12)14-5-2-6-15(8-14)17(20)21/h1-8,16,19,22H,9-11,18H2,(H,20,21)/t16-/m1/s1
InChIKeyJWMKVBCWBYQMRM-MRXNPFEDSA-N
MW316.43 g/mol
LogP2.40
Rot. Bonds7

About 3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid

3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid (PubChem CID 10519494) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid
PubChem CID10519494
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid
SMILESN[C@@H](CS)CNCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H20N2O2S/c18-16(11-22)10-19-9-12-3-1-4-13(7-12)14-5-2-6-15(8-14)17(20)21/h1-8,16,19,22H,9-11,18H2,(H,20,21)/t16-/m1/s1
InChIKeyJWMKVBCWBYQMRM-MRXNPFEDSA-N
XLogP2.40
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.40
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-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid (CID 10519494) is 3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid is N[C@@H](CS)CNCc1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is JWMKVBCWBYQMRM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20N2O2S/c18-16(11-22)10-19-9-12-3-1-4-13(7-12)14-5-2-6-15(8-14)17(20)21/h1-8,16,19,22H,9-11,18H2,(H,20,21)/t16-/m1/s1.
What are the key properties of 3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid?
3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 316.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10519494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).