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

C19H24N2O3S — CID 10893758

IUPAC3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid
SMILESCCCOc1cc(NC[C@@H](N)CS)ccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C19H24N2O3S/c1-2-8-24-18-10-16(21-11-15(20)12-25)6-7-17(18)13-4-3-5-14(9-13)19(22)23/h3-7,9-10,15,21,25H,2,8,11-12,20H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyFSXYFJWXKIMVFY-OAHLLOKOSA-N
MW360.48 g/mol
LogP3.51
Rot. Bonds9

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

3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid (PubChem CID 10893758) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid
PubChem CID10893758
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid
SMILESCCCOc1cc(NC[C@@H](N)CS)ccc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C19H24N2O3S/c1-2-8-24-18-10-16(21-11-15(20)12-25)6-7-17(18)13-4-3-5-14(9-13)19(22)23/h3-7,9-10,15,21,25H,2,8,11-12,20H2,1H3,(H,22,23)/t15-/m1/s1
InChIKeyFSXYFJWXKIMVFY-OAHLLOKOSA-N
XLogP3.51
TPSA84.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-((R)-2-Amino-3-mercapto-propylamino)-phenoxy]-benzoic acid
CID 10471137
Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, molybdatesilicate
CID 3086031
3-[4-((S)-2-Amino-3-mercapto-propylamino)-phenoxy]-benzoic acid
CID 44340653
4''-((R)-2-Amino-3-mercapto-propylamino)-2''-methoxy-biphenyl-3-carboxylic acid
CID 9862427
3-[4-((R)-2-Amino-3-mercapto-propylamino)-phenoxy]-benzoic acid
CID 10313818
3-[(2-Hydroxyphenyl)methylamino]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 118726189
9-(2-Carboxylatophenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium
CID 65206
4-[(4-Decoxyphenyl)methylamino]benzoic acid
CID 13079654
4-({[4-(Tridecyloxy)phenyl]methyl}amino)benzoic acid
CID 13079676
4-{[3-(2-Methoxyphenyl)propyl]amino}benzoic acid
CID 13079681
4-({[4-(Heptyloxy)phenyl]methyl}amino)benzoic acid
CID 13079687
4-[(2,2-Dimethylchromen-6-yl)methylamino]benzoic acid
CID 56925768

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid?
The IUPAC name of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid (CID 10893758) is 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid?
The canonical SMILES for 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid is CCCOc1cc(NC[C@@H](N)CS)ccc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid?
The InChIKey is FSXYFJWXKIMVFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-2-8-24-18-10-16(21-11-15(20)12-25)6-7-17(18)13-4-3-5-14(9-13)19(22)23/h3-7,9-10,15,21,25H,2,8,11-12,20H2,1H3,(H,22,23)/t15-/m1/s1.
What are the key properties of 3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid?
3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-propoxyphenyl]benzoic acid has a molecular weight of 360.48 g/mol, XLogP of 3.51, 9 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]-2-propoxyphenyl]benzoic acid is sourced from PubChem (CID 10893758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).