3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid

C21H21NO4 — CID 167499010

IUPAC3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
SMILESCc1cccc(C)c1-c1cc(=O)oc2cc(N(C)CCC(=O)O)ccc12
InChIInChI=1S/C21H21NO4/c1-13-5-4-6-14(2)21(13)17-12-20(25)26-18-11-15(7-8-16(17)18)22(3)10-9-19(23)24/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)
InChIKeyOXKVAMHDDGEBNL-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.99
Rot. Bonds5

About 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid

3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid (PubChem CID 167499010) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
PubChem CID167499010
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
SMILESCc1cccc(C)c1-c1cc(=O)oc2cc(N(C)CCC(=O)O)ccc12
InChIInChI=1S/C21H21NO4/c1-13-5-4-6-14(2)21(13)17-12-20(25)26-18-11-15(7-8-16(17)18)22(3)10-9-19(23)24/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)
InChIKeyOXKVAMHDDGEBNL-UHFFFAOYSA-N
XLogP3.99
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498735
2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
CID 167498923
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
CID 167498968
CID 167498968
2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 167499128
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498814
7-[6-hydroxyhexyl(methyl)amino]-4-methylchromen-2-one
CID 139664069
2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide
CID 167499002
7-[ethyl(methyl)amino]-4-methylchromen-2-one
CID 142927379

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid (CID 167499010) is 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid is Cc1cccc(C)c1-c1cc(=O)oc2cc(N(C)CCC(=O)O)ccc12.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid?
The InChIKey is OXKVAMHDDGEBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-5-4-6-14(2)21(13)17-12-20(25)26-18-11-15(7-8-16(17)18)22(3)10-9-19(23)24/h4-8,11-12H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid?
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid is sourced from PubChem (CID 167499010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).