2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid

C16H26N2O13 — CID 18390944

About 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid (PubChem CID 18390944) has the molecular formula C16H26N2O13 and a molecular weight of 454.39 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 18390944
• Molecular Formula: C16H26N2O13
• Molecular Weight: 454.39 g/mol
• Exact Mass: 454.14
• IUPAC Name: 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid
• SMILES: O=C[C@H](OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C16H26N2O13/c19-7-9(21)15(29)16(30)10(8-20)31-14(28)6-18(5-13(26)27)2-1-17(3-11(22)23)4-12(24)25/h8-10,15-16,19,21,29-30H,1-7H2,(H,22,23)(H,24,25)(H,26,27)/t9-,10+,15-,16-/m1/s1
• InChIKey: BAJBIEKJUUXPAY-GYHMKYFYSA-N
• XLogP: -4.97
• TPSA: 242.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	454.39
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid (CID 18390944) is 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid is O=C[C@H](OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid?

The InChIKey is BAJBIEKJUUXPAY-GYHMKYFYSA-N. The full InChI is InChI=1S/C16H26N2O13/c19-7-9(21)15(29)16(30)10(8-20)31-14(28)6-18(5-13(26)27)2-1-17(3-11(22)23)4-12(24)25/h8-10,15-16,19,21,29-30H,1-7H2,(H,22,23)(H,24,25)(H,26,27)/t9-,10+,15-,16-/m1/s1.

What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid?

2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid has a molecular weight of 454.39 g/mol, XLogP of -4.97, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 18390944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).