N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide

C22H20N2O6 — CID 53231058

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCOc1ccc2c(=O)c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(N)=O)oc2c1
InChIInChI=1S/C22H20N2O6/c1-12-18(25)15-9-8-14(29-2)11-17(15)30-20(12)22(28)24-16(19(26)21(23)27)10-13-6-4-3-5-7-13/h3-9,11,16H,10H2,1-2H3,(H2,23,27)(H,24,28)/t16-/m0/s1
InChIKeyIAXZFLPBPDBRIO-INIZCTEOSA-N
MW408.41 g/mol
LogP1.51
Rot. Bonds7

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 53231058) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
PubChem CID53231058
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCOc1ccc2c(=O)c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(N)=O)oc2c1
InChIInChI=1S/C22H20N2O6/c1-12-18(25)15-9-8-14(29-2)11-17(15)30-20(12)22(28)24-16(19(26)21(23)27)10-13-6-4-3-5-7-13/h3-9,11,16H,10H2,1-2H3,(H2,23,27)(H,24,28)/t16-/m0/s1
InChIKeyIAXZFLPBPDBRIO-INIZCTEOSA-N
XLogP1.51
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]butyl]benzamide
CID 10342423
2-(2-benzoyl-5-methoxyphenoxy)-N-cyclopropylacetamide
CID 728861
2,4-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2902442
2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8016382
N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-oxochromene-2-carboxamide
CID 9262818
N-(1-(3-fluoro-4-methoxybenzyl)piperidin-4-yl)-7-fluoro-4-oxo-4H-chromene-2-carboxamide
CID 11640515
(S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(4-methoxy-2-(methoxymethoxy)phenyl)-4-oxobutanamide
CID 44581320
7-hydroxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 52952992
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dihydroxy-3-methyl-4-oxochromene-2-carboxamide
CID 52953032
6-hydroxy-7-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 52953033
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231055
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231056

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide (CID 53231058) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide is COc1ccc2c(=O)c(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(N)=O)oc2c1.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide?
The InChIKey is IAXZFLPBPDBRIO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-12-18(25)15-9-8-14(29-2)11-17(15)30-20(12)22(28)24-16(19(26)21(23)27)10-13-6-4-3-5-7-13/h3-9,11,16H,10H2,1-2H3,(H2,23,27)(H,24,28)/t16-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 53231058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).