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

C16H18N2O2S — CID 11779696

IUPAC3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid
SMILESN[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H18N2O2S/c17-14(10-21)9-18-15-6-4-11(5-7-15)12-2-1-3-13(8-12)16(19)20/h1-8,14,18,21H,9-10,17H2,(H,19,20)/t14-/m1/s1
InChIKeyGVHAKJDMTSSDKK-CQSZACIVSA-N
MW302.40 g/mol
LogP2.72
Rot. Bonds6

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

3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid (PubChem CID 11779696) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid
PubChem CID11779696
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid
SMILESN[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H18N2O2S/c17-14(10-21)9-18-15-6-4-11(5-7-15)12-2-1-3-13(8-12)16(19)20/h1-8,14,18,21H,9-10,17H2,(H,19,20)/t14-/m1/s1
InChIKeyGVHAKJDMTSSDKK-CQSZACIVSA-N
XLogP2.72
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4''-((R)-2-Amino-3-mercapto-propylamino)-biphenyl-3-carboxylic acid methyl ester
CID 10734205
4''-((R)-2-Amino-3-mercapto-propylamino)-biphenyl-2-carboxylic acid
CID 9972169
3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid
CID 10022561
4''-((R)-2-Amino-3-mercapto-propylamino)-biphenyl-4-carboxylic acid
CID 10614321
5-[(Cyclopropylamino)sulfonyl]-4'-(dimethylamino)biphenyl-3-carboxylic acid
CID 56870799
Dhfr-IN-2
CID 66979075
4-[4-(Benzylamino)benzoyl]benzoic acid
CID 11602388
4'-(Acetylamino)[1,1'-biphenyl]-3-carboxylic acid
CID 20099980
4-({[4-(2-Carboxyethyl)phenyl]amino}methyl)benzoic acid
CID 24825502
3-(4-{[(3-Carbamoylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825506
3-[[5-(4-Methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 660399
3-[2-Phenyl-4-(3-sulfanylpropanoylamino)phenyl]benzoic acid
CID 10619608

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid (CID 11779696) is 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid is N[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid?
The InChIKey is GVHAKJDMTSSDKK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-14(10-21)9-18-15-6-4-11(5-7-15)12-2-1-3-13(8-12)16(19)20/h1-8,14,18,21H,9-10,17H2,(H,19,20)/t14-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid?
3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]phenyl]benzoic acid has a molecular weight of 302.40 g/mol, XLogP of 2.72, 6 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]phenyl]benzoic acid is sourced from PubChem (CID 11779696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).