2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid

C19H22N2O9 — CID 73409612

IUPAC2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCNCc1c(O)ccc2ccc(=O)oc12)C(=O)O
InChIInChI=1S/C19H22N2O9/c22-14-5-3-11-4-6-17(27)30-18(11)12(14)8-20-7-1-2-13(19(28)29)21(9-15(23)24)10-16(25)26/h3-6,13,20,22H,1-2,7-10H2,(H,23,24)(H,25,26)(H,28,29)
InChIKeyCADYHNDJLWZTJP-UHFFFAOYSA-N
MW422.39 g/mol
LogP0.29
Rot. Bonds12

About 2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid

2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid (PubChem CID 73409612) has the molecular formula C19H22N2O9 and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
PubChem CID73409612
Molecular FormulaC19H22N2O9
Molecular Weight422.39 g/mol
Exact Mass422.13
IUPAC Name2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCNCc1c(O)ccc2ccc(=O)oc12)C(=O)O
InChIInChI=1S/C19H22N2O9/c22-14-5-3-11-4-6-17(27)30-18(11)12(14)8-20-7-1-2-13(19(28)29)21(9-15(23)24)10-16(25)26/h3-6,13,20,22H,1-2,7-10H2,(H,23,24)(H,25,26)(H,28,29)
InChIKeyCADYHNDJLWZTJP-UHFFFAOYSA-N
XLogP0.29
TPSA177.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid (CID 73409612) is 2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid is O=C(O)CN(CC(=O)O)C(CCCNCc1c(O)ccc2ccc(=O)oc12)C(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid?
The InChIKey is CADYHNDJLWZTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O9/c22-14-5-3-11-4-6-17(27)30-18(11)12(14)8-20-7-1-2-13(19(28)29)21(9-15(23)24)10-16(25)26/h3-6,13,20,22H,1-2,7-10H2,(H,23,24)(H,25,26)(H,28,29).
What are the key properties of 2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid?
2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid has a molecular weight of 422.39 g/mol, XLogP of 0.29, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-5-[(7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid is sourced from PubChem (CID 73409612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).