N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide

C23H22N2O7 — CID 53231055

IUPACN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCOc1cc2oc(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(N)=O)c(C)c(=O)c2cc1OC
InChIInChI=1S/C23H22N2O7/c1-12-19(26)14-10-17(30-2)18(31-3)11-16(14)32-21(12)23(29)25-15(20(27)22(24)28)9-13-7-5-4-6-8-13/h4-8,10-11,15H,9H2,1-3H3,(H2,24,28)(H,25,29)/t15-/m0/s1
InChIKeyTUOYZQCYCULENT-HNNXBMFYSA-N
MW438.44 g/mol
LogP1.51
Rot. Bonds8

About N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide

N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide (PubChem CID 53231055) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
PubChem CID53231055
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC NameN-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
SMILESCOc1cc2oc(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(N)=O)c(C)c(=O)c2cc1OC
InChIInChI=1S/C23H22N2O7/c1-12-19(26)14-10-17(30-2)18(31-3)11-16(14)32-21(12)23(29)25-15(20(27)22(24)28)9-13-7-5-4-6-8-13/h4-8,10-11,15H,9H2,1-3H3,(H2,24,28)(H,25,29)/t15-/m0/s1
InChIKeyTUOYZQCYCULENT-HNNXBMFYSA-N
XLogP1.51
TPSA137.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(Cyclooctylamino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 4033556
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-oxo-4H-chromene-2-carboxamide
CID 11328029
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxo-4H-chromene-2-carboxamide
CID 11683903
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-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231056
6,7-dimethoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 53231057
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231058
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231148
7-methoxy-N-[(2S)-4-[2-(4-methoxyphenyl)ethylamino]-3,4-dioxo-1-phenylbutan-2-yl]-3-methyl-4-oxochromene-2-carboxamide
CID 53231149
N-[(2S)-4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-yl]-6-hydroxy-7-methoxy-3-methyl-4-oxochromene-2-carboxamide
CID 53231150

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide (CID 53231055) is N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide is COc1cc2oc(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(N)=O)c(C)c(=O)c2cc1OC.
What is the InChIKey of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide?
The InChIKey is TUOYZQCYCULENT-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-12-19(26)14-10-17(30-2)18(31-3)11-16(14)32-21(12)23(29)25-15(20(27)22(24)28)9-13-7-5-4-6-8-13/h4-8,10-11,15H,9H2,1-3H3,(H2,24,28)(H,25,29)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide?
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 53231055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).