3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid

C25H29ClN4O3S — CID 144867335

IUPAC3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid
SMILESCc1ccc(S(=O)N(C)Cc2cc(C(CC(=O)O)c3ccc(N(C)N)c(N)c3)ccc2Cl)cc1
InChIInChI=1S/C25H29ClN4O3S/c1-16-4-8-20(9-5-16)34(33)29(2)15-19-12-17(6-10-22(19)26)21(14-25(31)32)18-7-11-24(30(3)28)23(27)13-18/h4-13,21H,14-15,27-28H2,1-3H3,(H,31,32)
InChIKeyADENKTCUCKQTGB-UHFFFAOYSA-N
MW501.05 g/mol
LogP4.30
Rot. Bonds9

About 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid

3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid (PubChem CID 144867335) has the molecular formula C25H29ClN4O3S and a molecular weight of 501.05 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid
PubChem CID144867335
Molecular FormulaC25H29ClN4O3S
Molecular Weight501.05 g/mol
Exact Mass500.16
IUPAC Name3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid
SMILESCc1ccc(S(=O)N(C)Cc2cc(C(CC(=O)O)c3ccc(N(C)N)c(N)c3)ccc2Cl)cc1
InChIInChI=1S/C25H29ClN4O3S/c1-16-4-8-20(9-5-16)34(33)29(2)15-19-12-17(6-10-22(19)26)21(14-25(31)32)18-7-11-24(30(3)28)23(27)13-18/h4-13,21H,14-15,27-28H2,1-3H3,(H,31,32)
InChIKeyADENKTCUCKQTGB-UHFFFAOYSA-N
XLogP4.30
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid (CID 144867335) is 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid is Cc1ccc(S(=O)N(C)Cc2cc(C(CC(=O)O)c3ccc(N(C)N)c(N)c3)ccc2Cl)cc1.
What is the InChIKey of 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid?
The InChIKey is ADENKTCUCKQTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O3S/c1-16-4-8-20(9-5-16)34(33)29(2)15-19-12-17(6-10-22(19)26)21(14-25(31)32)18-7-11-24(30(3)28)23(27)13-18/h4-13,21H,14-15,27-28H2,1-3H3,(H,31,32).
What are the key properties of 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid?
3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid has a molecular weight of 501.05 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[4-chloro-3-[[methyl-(4-methylphenyl)sulfinylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 144867335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).