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

C16H16N2O4S — CID 22872837

IUPAC3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid
SMILESN[C@@H](CS)C(=O)Nc1ccc(Oc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H16N2O4S/c17-14(9-23)15(19)18-11-4-6-12(7-5-11)22-13-3-1-2-10(8-13)16(20)21/h1-8,14,23H,9,17H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyURDQCNVUCIYXTO-AWEZNQCLSA-N
MW332.38 g/mol
LogP2.37
Rot. Bonds6

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

3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid (PubChem CID 22872837) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid
PubChem CID22872837
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid
SMILESN[C@@H](CS)C(=O)Nc1ccc(Oc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H16N2O4S/c17-14(9-23)15(19)18-11-4-6-12(7-5-11)22-13-3-1-2-10(8-13)16(20)21/h1-8,14,23H,9,17H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyURDQCNVUCIYXTO-AWEZNQCLSA-N
XLogP2.37
TPSA101.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.37
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-sulfanylpropanoyl]amino]phenoxy]benzoic acid?
The IUPAC name of 3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid (CID 22872837) is 3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid is N[C@@H](CS)C(=O)Nc1ccc(Oc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid?
The InChIKey is URDQCNVUCIYXTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O4S/c17-14(9-23)15(19)18-11-4-6-12(7-5-11)22-13-3-1-2-10(8-13)16(20)21/h1-8,14,23H,9,17H2,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of 3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid?
3-[4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]phenoxy]benzoic acid has a molecular weight of 332.38 g/mol, XLogP of 2.37, 6 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-sulfanylpropanoyl]amino]phenoxy]benzoic acid is sourced from PubChem (CID 22872837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).