2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid

C15H15NO6 — CID 5417130

IUPAC2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
SMILESCc1c(CCC(=O)NCC(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H15NO6/c1-8-10-3-2-9(17)6-12(10)22-15(21)11(8)4-5-13(18)16-7-14(19)20/h2-3,6,17H,4-5,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyGGYVWOYJQAWFOH-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.94
Rot. Bonds5

About 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid

2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid (PubChem CID 5417130) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
PubChem CID5417130
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
SMILESCc1c(CCC(=O)NCC(=O)O)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C15H15NO6/c1-8-10-3-2-9(17)6-12(10)22-15(21)11(8)4-5-13(18)16-7-14(19)20/h2-3,6,17H,4-5,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyGGYVWOYJQAWFOH-UHFFFAOYSA-N
XLogP0.94
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
CID 7086901
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 18145814
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
N-(2,4-difluorophenyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 6236717
(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]pentanoic acid
CID 6851429
3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 6217397
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 6851200
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
ethyl 3-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzoate
CID 6237174

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid?
The IUPAC name of 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid (CID 5417130) is 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid is Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2cc(O)ccc12.
What is the InChIKey of 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid?
The InChIKey is GGYVWOYJQAWFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c1-8-10-3-2-9(17)6-12(10)22-15(21)11(8)4-5-13(18)16-7-14(19)20/h2-3,6,17H,4-5,7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid?
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid has a molecular weight of 305.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid is sourced from PubChem (CID 5417130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).