2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid

C19H16N2O6 — CID 174719945

IUPAC2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid
SMILESNCc1cccc(-c2cccc3c(=O)oc(O)c(C(=O)NCC(=O)O)c23)c1
InChIInChI=1S/C19H16N2O6/c20-8-10-3-1-4-11(7-10)12-5-2-6-13-15(12)16(19(26)27-18(13)25)17(24)21-9-14(22)23/h1-7,26H,8-9,20H2,(H,21,24)(H,22,23)
InChIKeyXJMPQLUUQZWANR-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.44
Rot. Bonds5

About 2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid

2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid (PubChem CID 174719945) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid
PubChem CID174719945
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid
SMILESNCc1cccc(-c2cccc3c(=O)oc(O)c(C(=O)NCC(=O)O)c23)c1
InChIInChI=1S/C19H16N2O6/c20-8-10-3-1-4-11(7-10)12-5-2-6-13-15(12)16(19(26)27-18(13)25)17(24)21-9-14(22)23/h1-7,26H,8-9,20H2,(H,21,24)(H,22,23)
InChIKeyXJMPQLUUQZWANR-UHFFFAOYSA-N
XLogP1.44
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid (CID 174719945) is 2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid is NCc1cccc(-c2cccc3c(=O)oc(O)c(C(=O)NCC(=O)O)c23)c1.
What is the InChIKey of 2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid?
The InChIKey is XJMPQLUUQZWANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c20-8-10-3-1-4-11(7-10)12-5-2-6-13-15(12)16(19(26)27-18(13)25)17(24)21-9-14(22)23/h1-7,26H,8-9,20H2,(H,21,24)(H,22,23).
What are the key properties of 2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid?
2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid has a molecular weight of 368.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(aminomethyl)phenyl]-3-hydroxy-1-oxoisochromene-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 174719945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).