2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid

C25H38N4O9 — CID 162276168

About 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid (PubChem CID 162276168) has the molecular formula C25H38N4O9 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
• PubChem CID: 162276168
• Molecular Formula: C25H38N4O9
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.26
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
• SMILES: C=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc(NC(C)C)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C25H38N4O9/c1-17(2)26-20-6-4-19(5-7-20)10-21(29(15-24(35)36)16-25(37)38)12-28(14-23(33)34)9-8-27(11-18(3)30)13-22(31)32/h4-7,17,21,26,30H,3,8-16H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
• InChIKey: VAIORTHLOAPZCZ-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 191.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid (CID 162276168) is 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid is C=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc(NC(C)C)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?

The InChIKey is VAIORTHLOAPZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O9/c1-17(2)26-20-6-4-19(5-7-20)10-21(29(15-24(35)36)16-25(37)38)12-28(14-23(33)34)9-8-27(11-18(3)30)13-22(31)32/h4-7,17,21,26,30H,3,8-16H2,1-2H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38).

What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?

2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid has a molecular weight of 538.60 g/mol, XLogP of 0.73, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 162276168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).