4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid

C16H18N2O2S — CID 19431751

IUPAC4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid
SMILESNc1cccc(Sc2cccc(N)c2CCCC(=O)O)c1
InChIInChI=1S/C16H18N2O2S/c17-11-4-1-5-12(10-11)21-15-8-3-7-14(18)13(15)6-2-9-16(19)20/h1,3-5,7-8,10H,2,6,9,17-18H2,(H,19,20)
InChIKeyNDPBFMKMURSCFS-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.41
Rot. Bonds6

About 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid

4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid (PubChem CID 19431751) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid
PubChem CID19431751
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid
SMILESNc1cccc(Sc2cccc(N)c2CCCC(=O)O)c1
InChIInChI=1S/C16H18N2O2S/c17-11-4-1-5-12(10-11)21-15-8-3-7-14(18)13(15)6-2-9-16(19)20/h1,3-5,7-8,10H,2,6,9,17-18H2,(H,19,20)
InChIKeyNDPBFMKMURSCFS-UHFFFAOYSA-N
XLogP3.41
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic 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

4-(2-amino-6-methylphenyl)butanoic acid
CID 83853038
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
3-(2-amino-6-bromophenyl)propanoic acid
CID 83853286
3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride
CID 67616537
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
3-[2-amino-6-[carboxy(hydroxy)methyl]phenyl]propanoic acid
CID 134658028
4-(3,5-diaminophenyl)butanoic acid
CID 151286992
2-(3-aminophenyl)sulfanylacetamide
CID 19300065
3-(3-aminophenyl)sulfanylaniline;2-(2-aminophenyl)sulfinylaniline
CID 159929655
3-(2,4-dimethylphenyl)sulfanylaniline;hydrochloride
CID 175673340
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid?
The IUPAC name of 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid (CID 19431751) is 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid.
What is the SMILES notation for 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid?
The canonical SMILES for 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid is Nc1cccc(Sc2cccc(N)c2CCCC(=O)O)c1.
What is the InChIKey of 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid?
The InChIKey is NDPBFMKMURSCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c17-11-4-1-5-12(10-11)21-15-8-3-7-14(18)13(15)6-2-9-16(19)20/h1,3-5,7-8,10H,2,6,9,17-18H2,(H,19,20).
What are the key properties of 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid?
4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid has a molecular weight of 302.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(3-aminophenyl)sulfanylphenyl]butanoic acid is sourced from PubChem (CID 19431751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).