2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid

C13H20N2O8 — CID 51032729

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid
SMILESC=CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C13H20N2O8/c1-2-3-9(13(22)23)15(8-12(20)21)5-4-14(6-10(16)17)7-11(18)19/h2,9H,1,3-8H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyAPLNWVYSVOTWLN-UHFFFAOYSA-N
MW332.31 g/mol
LogP-1.13
Rot. Bonds13

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid (PubChem CID 51032729) has the molecular formula C13H20N2O8 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid
PubChem CID51032729
Molecular FormulaC13H20N2O8
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid
SMILESC=CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C13H20N2O8/c1-2-3-9(13(22)23)15(8-12(20)21)5-4-14(6-10(16)17)7-11(18)19/h2,9H,1,3-8H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyAPLNWVYSVOTWLN-UHFFFAOYSA-N
XLogP-1.13
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid (CID 51032729) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid is C=CCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid?
The InChIKey is APLNWVYSVOTWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O8/c1-2-3-9(13(22)23)15(8-12(20)21)5-4-14(6-10(16)17)7-11(18)19/h2,9H,1,3-8H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid has a molecular weight of 332.31 g/mol, XLogP of -1.13, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]pent-4-enoic acid is sourced from PubChem (CID 51032729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).