3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid

C29H38N4O4S — CID 146312598

About 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid

3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid (PubChem CID 146312598) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid
• PubChem CID: 146312598
• Molecular Formula: C29H38N4O4S
• Molecular Weight: 538.71 g/mol
• Exact Mass: 538.26
• IUPAC Name: 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid
• SMILES: CNc1c(N)cc(C(CC(=O)O)c2ccc(C)c(CN(C)Sc3ccc(OCCCN)cc3)c2)cc1OC
• InChI: InChI=1S/C29H38N4O4S/c1-19-6-7-20(25(17-28(34)35)21-15-26(31)29(32-2)27(16-21)36-4)14-22(19)18-33(3)38-24-10-8-23(9-11-24)37-13-5-12-30/h6-11,14-16,25,32H,5,12-13,17-18,30-31H2,1-4H3,(H,34,35)
• InChIKey: HWIUJTNTFFNRPO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 123.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid (CID 146312598) is 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid is CNc1c(N)cc(C(CC(=O)O)c2ccc(C)c(CN(C)Sc3ccc(OCCCN)cc3)c2)cc1OC.

What is the InChIKey of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid?

The InChIKey is HWIUJTNTFFNRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-19-6-7-20(25(17-28(34)35)21-15-26(31)29(32-2)27(16-21)36-4)14-22(19)18-33(3)38-24-10-8-23(9-11-24)37-13-5-12-30/h6-11,14-16,25,32H,5,12-13,17-18,30-31H2,1-4H3,(H,34,35).

What are the key properties of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid?

3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 538.71 g/mol, XLogP of 5.10, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[[[4-(3-aminopropoxy)phenyl]sulfanyl-methylamino]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146312598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).