2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid

C25H34N4O12 — CID 15338669

About 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid (PubChem CID 15338669) has the molecular formula C25H34N4O12 and a molecular weight of 582.56 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid
• PubChem CID: 15338669
• Molecular Formula: C25H34N4O12
• Molecular Weight: 582.56 g/mol
• Exact Mass: 582.22
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid
• SMILES: O=C(O)CN(CC(=O)O)C(Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C25H34N4O12/c30-21(31)11-26(12-22(32)33)18(9-16-5-7-17(8-6-16)29(40)41)10-27(13-23(34)35)19-3-1-2-4-20(19)28(14-24(36)37)15-25(38)39/h5-8,18-20H,1-4,9-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)
• InChIKey: WUGZTYZQQOUTNQ-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 239.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid (CID 15338669) is 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid?

The InChIKey is WUGZTYZQQOUTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O12/c30-21(31)11-26(12-22(32)33)18(9-16-5-7-17(8-6-16)29(40)41)10-27(13-23(34)35)19-3-1-2-4-20(19)28(14-24(36)37)15-25(38)39/h5-8,18-20H,1-4,9-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39).

What are the key properties of 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid?

2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid has a molecular weight of 582.56 g/mol, XLogP of 0.15, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid is sourced from PubChem (CID 15338669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).