N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide

C21H18N2O5 — CID 11406291

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)oc2ccccc2c1=O
InChIInChI=1S/C21H18N2O5/c1-12-17(24)14-9-5-6-10-16(14)28-19(12)21(27)23-15(18(25)20(22)26)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,22,26)(H,23,27)/t15-/m0/s1
InChIKeyGTQCEBKREVJDGA-HNNXBMFYSA-N
MW378.38 g/mol
LogP1.50
Rot. Bonds6

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 11406291) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
PubChem CID11406291
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
SMILESCc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)oc2ccccc2c1=O
InChIInChI=1S/C21H18N2O5/c1-12-17(24)14-9-5-6-10-16(14)28-19(12)21(27)23-15(18(25)20(22)26)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,22,26)(H,23,27)/t15-/m0/s1
InChIKeyGTQCEBKREVJDGA-HNNXBMFYSA-N
XLogP1.50
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Tcmdc-123621
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CID 2349172
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CID 2365487
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[2-Oxo-2-(1-phenylethylamino)ethyl] 4-oxochromene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide (CID 11406291) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide is Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)oc2ccccc2c1=O.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?
The InChIKey is GTQCEBKREVJDGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-12-17(24)14-9-5-6-10-16(14)28-19(12)21(27)23-15(18(25)20(22)26)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,22,26)(H,23,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide has a molecular weight of 378.38 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 11406291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).