2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C22H41N5O12 — CID 13453814

About 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 13453814) has the molecular formula C22H41N5O12 and a molecular weight of 567.59 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 13453814
• Molecular Formula: C22H41N5O12
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.28
• IUPAC Name: 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: CN(CC(O)CO)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)N(C)CC(O)CO)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C22H41N5O12/c1-23(7-16(30)14-28)18(32)9-26(12-21(36)37)5-3-25(11-20(34)35)4-6-27(13-22(38)39)10-19(33)24(2)8-17(31)15-29/h16-17,28-31H,3-15H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)
• InChIKey: LMGWFJFPHVJKEK-UHFFFAOYSA-N
• XLogP: -5.23
• TPSA: 243.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	-5.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 13453814) is 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CN(CC(O)CO)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)N(C)CC(O)CO)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is LMGWFJFPHVJKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O12/c1-23(7-16(30)14-28)18(32)9-26(12-21(36)37)5-3-25(11-20(34)35)4-6-27(13-22(38)39)10-19(33)24(2)8-17(31)15-29/h16-17,28-31H,3-15H2,1-2H3,(H,34,35)(H,36,37)(H,38,39).

What are the key properties of 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 567.59 g/mol, XLogP of -5.23, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[carboxymethyl-[2-[2,3-dihydroxypropyl(methyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 13453814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).