3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid

C13H13NO4 — CID 54232330

IUPAC3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C13H13NO4/c1-7-9-3-2-8(14)6-11(9)18-13(17)10(7)4-5-12(15)16/h2-3,6H,4-5,14H2,1H3,(H,15,16)
InChIKeyQKDMRMVKXDHVBF-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.70
Rot. Bonds3

About 3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid

3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid (PubChem CID 54232330) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
PubChem CID54232330
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)oc2cc(N)ccc12
InChIInChI=1S/C13H13NO4/c1-7-9-3-2-8(14)6-11(9)18-13(17)10(7)4-5-12(15)16/h2-3,6H,4-5,14H2,1H3,(H,15,16)
InChIKeyQKDMRMVKXDHVBF-UHFFFAOYSA-N
XLogP1.70
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
3-[4-methyl-2-oxo-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 3340544
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
4-amino-5-(7-amino-4-methyl-2-oxochromen-3-yl)-5-oxopentanoic acid
CID 87556335
3-[7-[(4-methoxyphenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 2927077
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
7-amino-3-decanoyl-4-methylchromen-2-one
CID 87319141

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid?
The IUPAC name of 3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid (CID 54232330) is 3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid?
The canonical SMILES for 3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid is Cc1c(CCC(=O)O)c(=O)oc2cc(N)ccc12.
What is the InChIKey of 3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid?
The InChIKey is QKDMRMVKXDHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7-9-3-2-8(14)6-11(9)18-13(17)10(7)4-5-12(15)16/h2-3,6H,4-5,14H2,1H3,(H,15,16).
What are the key properties of 3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid?
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid is sourced from PubChem (CID 54232330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).