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

C20H19NO4 — CID 167498679

IUPAC2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(NCC(C)C(=O)O)ccc12
InChIInChI=1S/C20H19NO4/c1-12-5-3-4-6-15(12)17-10-19(22)25-18-9-14(7-8-16(17)18)21-11-13(2)20(23)24/h3-10,13,21H,11H2,1-2H3,(H,23,24)
InChIKeyCLBPZNONSWAQMU-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.90
Rot. Bonds5

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

2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid (PubChem CID 167498679) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
PubChem CID167498679
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(NCC(C)C(=O)O)ccc12
InChIInChI=1S/C20H19NO4/c1-12-5-3-4-6-15(12)17-10-19(22)25-18-9-14(7-8-16(17)18)21-11-13(2)20(23)24/h3-10,13,21H,11H2,1-2H3,(H,23,24)
InChIKeyCLBPZNONSWAQMU-UHFFFAOYSA-N
XLogP3.90
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498989
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889
tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167499180
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
4-(2-methylphenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]chromen-2-one
CID 167498983
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498735
7-(1-methoxypropan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497899
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid (CID 167498679) is 2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid is Cc1ccccc1-c1cc(=O)oc2cc(NCC(C)C(=O)O)ccc12.
What is the InChIKey of 2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid?
The InChIKey is CLBPZNONSWAQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-12-5-3-4-6-15(12)17-10-19(22)25-18-9-14(7-8-16(17)18)21-11-13(2)20(23)24/h3-10,13,21H,11H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid?
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid is sourced from PubChem (CID 167498679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).