2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid

C31H50N3O14P — CID 20761043

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(COP(=O)(O)OCCCCCCCCCCc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C31H50N3O14P/c35-27(36)19-32(15-16-33(20-28(37)38)21-29(39)40)18-26(34(22-30(41)42)23-31(43)44)24-48-49(45,46)47-17-11-6-4-2-1-3-5-8-12-25-13-9-7-10-14-25/h7,9-10,13-14,26H,1-6,8,11-12,15-24H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyLCACDULMBCVZEK-UHFFFAOYSA-N
MW719.72 g/mol
LogP2.18
Rot. Bonds31

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid (PubChem CID 20761043) has the molecular formula C31H50N3O14P and a molecular weight of 719.72 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid
PubChem CID20761043
Molecular FormulaC31H50N3O14P
Molecular Weight719.72 g/mol
Exact Mass719.30
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(COP(=O)(O)OCCCCCCCCCCc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C31H50N3O14P/c35-27(36)19-32(15-16-33(20-28(37)38)21-29(39)40)18-26(34(22-30(41)42)23-31(43)44)24-48-49(45,46)47-17-11-6-4-2-1-3-5-8-12-25-13-9-7-10-14-25/h7,9-10,13-14,26H,1-6,8,11-12,15-24H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyLCACDULMBCVZEK-UHFFFAOYSA-N
XLogP2.18
TPSA251.98 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.72
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid (CID 20761043) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(COP(=O)(O)OCCCCCCCCCCc1ccccc1)N(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid?
The InChIKey is LCACDULMBCVZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N3O14P/c35-27(36)19-32(15-16-33(20-28(37)38)21-29(39)40)18-26(34(22-30(41)42)23-31(43)44)24-48-49(45,46)47-17-11-6-4-2-1-3-5-8-12-25-13-9-7-10-14-25/h7,9-10,13-14,26H,1-6,8,11-12,15-24H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid has a molecular weight of 719.72 g/mol, XLogP of 2.18, 31 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid is sourced from PubChem (CID 20761043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).