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

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

2-[2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-ethylamino]acetic acid (PubChem CID 59921523) has the molecular formula C30H42N3O12P and a molecular weight of 667.65 g/mol. Its IUPAC name is 2-[2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-ethylamino]acetic acid.

Molecular Properties

Compound Name	2-[2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-ethylamino]acetic acid
PubChem CID	59921523
Molecular Formula	C30H42N3O12P
Molecular Weight	667.65 g/mol
Exact Mass	667.25
IUPAC Name	2-[2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-ethylamino]acetic acid
SMILES	CCN(CCN(CC(=O)O)CC(COP(=O)(O)OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChI	InChI=1S/C30H42N3O12P/c1-2-31(18-27(34)35)13-14-32(19-28(36)37)17-25(33(20-29(38)39)21-30(40)41)22-44-46(42,43)45-26(15-23-9-5-3-6-10-23)16-24-11-7-4-8-12-24/h3-12,25-26H,2,13-22H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKey	PPSQYJHRFCDVRS-UHFFFAOYSA-N
XLogP	1.61
TPSA	214.68 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	24
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.65
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-ethylamino]acetic acid (CID 59921523) is 2-[2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-ethylamino]acetic acid.

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

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

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

The InChIKey is PPSQYJHRFCDVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N3O12P/c1-2-31(18-27(34)35)13-14-32(19-28(36)37)17-25(33(20-29(38)39)21-30(40)41)22-44-46(42,43)45-26(15-23-9-5-3-6-10-23)16-24-11-7-4-8-12-24/h3-12,25-26H,2,13-22H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43).

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

2-[2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-ethylamino]acetic acid has a molecular weight of 667.65 g/mol, XLogP of 1.61, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[bis(carboxymethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(hydroxy)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-ethylamino]acetic acid is sourced from PubChem (CID 59921523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).