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

C23H24N2O5 — CID 167498923

IUPAC2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(N(C)CC(=O)NC(C)(C)C(=O)O)ccc12
InChIInChI=1S/C23H24N2O5/c1-14-7-5-6-8-16(14)18-12-21(27)30-19-11-15(9-10-17(18)19)25(4)13-20(26)24-23(2,3)22(28)29/h5-12H,13H2,1-4H3,(H,24,26)(H,28,29)
InChIKeyISIACEFIEQNZQD-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.18
Rot. Bonds6

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

2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid (PubChem CID 167498923) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
PubChem CID167498923
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
SMILESCc1ccccc1-c1cc(=O)oc2cc(N(C)CC(=O)NC(C)(C)C(=O)O)ccc12
InChIInChI=1S/C23H24N2O5/c1-14-7-5-6-8-16(14)18-12-21(27)30-19-11-15(9-10-17(18)19)25(4)13-20(26)24-23(2,3)22(28)29/h5-12H,13H2,1-4H3,(H,24,26)(H,28,29)
InChIKeyISIACEFIEQNZQD-UHFFFAOYSA-N
XLogP3.18
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 167498968
CID 167498968
2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 167499128
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498814
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
CID 167499193
CID 167499193
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide
CID 167499002
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
CID 167499010
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
(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-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid (CID 167498923) is 2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid is Cc1ccccc1-c1cc(=O)oc2cc(N(C)CC(=O)NC(C)(C)C(=O)O)ccc12.
What is the InChIKey of 2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid?
The InChIKey is ISIACEFIEQNZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14-7-5-6-8-16(14)18-12-21(27)30-19-11-15(9-10-17(18)19)25(4)13-20(26)24-23(2,3)22(28)29/h5-12H,13H2,1-4H3,(H,24,26)(H,28,29).
What are the key properties of 2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid?
2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid has a molecular weight of 408.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 167498923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).