3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid

C21H21NO4 — CID 167498735

IUPAC3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
SMILESCc1cccc(C)c1-c1cc(=O)oc2cc(NC(C)CC(=O)O)ccc12
InChIInChI=1S/C21H21NO4/c1-12-5-4-6-13(2)21(12)17-11-20(25)26-18-10-15(7-8-16(17)18)22-14(3)9-19(23)24/h4-8,10-11,14,22H,9H2,1-3H3,(H,23,24)
InChIKeyIOABHQRCPPLQBZ-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.35
Rot. Bonds5

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

3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid (PubChem CID 167498735) 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]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
PubChem CID167498735
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
SMILESCc1cccc(C)c1-c1cc(=O)oc2cc(NC(C)CC(=O)O)ccc12
InChIInChI=1S/C21H21NO4/c1-12-5-4-6-13(2)21(12)17-11-20(25)26-18-10-15(7-8-16(17)18)22-14(3)9-19(23)24/h4-8,10-11,14,22H,9H2,1-3H3,(H,23,24)
InChIKeyIOABHQRCPPLQBZ-UHFFFAOYSA-N
XLogP4.35
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.35
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
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
CID 167499010
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
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
(2S)-4-amino-2-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
CID 127256276
(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
CID 102186404
azanide;butanedioic acid;dichloroplatinum(2+);(4-methyl-2-oxochromen-7-yl)carbamic acid
CID 170653162
4-(2-methylphenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]chromen-2-one
CID 167498983
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid (CID 167498735) is 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid is Cc1cccc(C)c1-c1cc(=O)oc2cc(NC(C)CC(=O)O)ccc12.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
The InChIKey is IOABHQRCPPLQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12-5-4-6-13(2)21(12)17-11-20(25)26-18-10-15(7-8-16(17)18)22-14(3)9-19(23)24/h4-8,10-11,14,22H,9H2,1-3H3,(H,23,24).
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid?
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid has a molecular weight of 351.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 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]amino]butanoic acid is sourced from PubChem (CID 167498735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).