2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C18H32N4O11 — CID 91153675

About 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 91153675) has the molecular formula C18H32N4O11 and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 91153675
• Molecular Formula: C18H32N4O11
• Molecular Weight: 480.47 g/mol
• Exact Mass: 480.21
• IUPAC Name: 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: CC(N)(CO)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C18H32N4O11/c1-18(19,11-23)4-12(22(9-16(30)31)10-17(32)33)5-20(6-13(24)25)2-3-21(7-14(26)27)8-15(28)29/h12,23H,2-11,19H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
• InChIKey: XYECCNZJIDTOMG-UHFFFAOYSA-N
• XLogP: -3.22
• TPSA: 242.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 91153675) is 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CC(N)(CO)CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is XYECCNZJIDTOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O11/c1-18(19,11-23)4-12(22(9-16(30)31)10-17(32)33)5-20(6-13(24)25)2-3-21(7-14(26)27)8-15(28)29/h12,23H,2-11,19H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33).

What are the key properties of 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 480.47 g/mol, XLogP of -3.22, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 91153675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).