2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid

C30H40N3O12P — CID 89356541

About 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid (PubChem CID 89356541) has the molecular formula C30H40N3O12P and a molecular weight of 665.63 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 89356541
• Molecular Formula: C30H40N3O12P
• Molecular Weight: 665.63 g/mol
• Exact Mass: 665.23
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid
• SMILES: O=CCN(CC=O)CCN(CC(=O)O)CC(COP(=O)(O)OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C30H40N3O12P/c34-15-13-31(14-16-35)11-12-32(20-28(36)37)19-26(33(21-29(38)39)22-30(40)41)23-44-46(42,43)45-27(17-24-7-3-1-4-8-24)18-25-9-5-2-6-10-25/h1-10,15-16,26-27H,11-14,17-23H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
• InChIKey: NXWMSMHKTNBLRQ-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 211.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.63
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid (CID 89356541) is 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid is O=CCN(CC=O)CCN(CC(=O)O)CC(COP(=O)(O)OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid?

The InChIKey is NXWMSMHKTNBLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N3O12P/c34-15-13-31(14-16-35)11-12-32(20-28(36)37)19-26(33(21-29(38)39)22-30(40)41)23-44-46(42,43)45-27(17-24-7-3-1-4-8-24)18-25-9-5-2-6-10-25/h1-10,15-16,26-27H,11-14,17-23H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43).

What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid?

2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid has a molecular weight of 665.63 g/mol, XLogP of 0.90, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-[2-[bis(2-oxoethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 89356541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).