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

C16H18N2O3S — CID 10313818

IUPAC3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid
SMILESN[C@@H](CS)CNc1ccc(Oc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H18N2O3S/c17-12(10-22)9-18-13-4-6-14(7-5-13)21-15-3-1-2-11(8-15)16(19)20/h1-8,12,18,22H,9-10,17H2,(H,19,20)/t12-/m1/s1
InChIKeyPISFSCPPQAUWHU-GFCCVEGCSA-N
MW318.40 g/mol
LogP2.85
Rot. Bonds7

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

3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid (PubChem CID 10313818) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid
PubChem CID10313818
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid
SMILESN[C@@H](CS)CNc1ccc(Oc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H18N2O3S/c17-12(10-22)9-18-13-4-6-14(7-5-13)21-15-3-1-2-11(8-15)16(19)20/h1-8,12,18,22H,9-10,17H2,(H,19,20)/t12-/m1/s1
InChIKeyPISFSCPPQAUWHU-GFCCVEGCSA-N
XLogP2.85
TPSA84.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]phenoxy]benzoic acid?
The IUPAC name of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid (CID 10313818) is 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid is N[C@@H](CS)CNc1ccc(Oc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid?
The InChIKey is PISFSCPPQAUWHU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N2O3S/c17-12(10-22)9-18-13-4-6-14(7-5-13)21-15-3-1-2-11(8-15)16(19)20/h1-8,12,18,22H,9-10,17H2,(H,19,20)/t12-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid?
3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 10313818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).