ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate

C22H21NO6 — CID 7044549

IUPACethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1cc2ccccc2oc1=O)c1ccc(OC)cc1
InChIInChI=1S/C22H21NO6/c1-3-28-20(24)13-18(14-8-10-16(27-2)11-9-14)23-21(25)17-12-15-6-4-5-7-19(15)29-22(17)26/h4-12,18H,3,13H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyULZNSJWUIBSMNE-SFHVURJKSA-N
MW395.41 g/mol
LogP3.23
Rot. Bonds7

About ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate

ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate (PubChem CID 7044549) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
PubChem CID7044549
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Nameethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)c1cc2ccccc2oc1=O)c1ccc(OC)cc1
InChIInChI=1S/C22H21NO6/c1-3-28-20(24)13-18(14-8-10-16(27-2)11-9-14)23-21(25)17-12-15-6-4-5-7-19(15)29-22(17)26/h4-12,18H,3,13H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyULZNSJWUIBSMNE-SFHVURJKSA-N
XLogP3.23
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 4010432
ethyl 3-[(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3952088
N-[(1R)-1-(4-methylphenyl)propyl]-2-oxochromene-3-carboxamide
CID 9297376
ethyl (3R)-3-[(6-methoxy-2-oxochromene-3-carbonyl)amino]-3-(3-nitrophenyl)propanoate
CID 42584023
ethyl 3-(4-methoxyphenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 4042935
2-oxo-N-[(1R)-1-phenylpropyl]chromene-3-carboxamide
CID 40635761
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 41318549
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
ethyl (3S)-3-(2-chlorophenyl)-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoate
CID 2139759
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide
CID 20930276
N-[2-(4-ethoxyphenyl)-1-(furan-2-yl)ethyl]-2-oxochromene-3-carboxamide
CID 22300862

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate?
The IUPAC name of ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate (CID 7044549) is ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate is CCOC(=O)C[C@H](NC(=O)c1cc2ccccc2oc1=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate?
The InChIKey is ULZNSJWUIBSMNE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-28-20(24)13-18(14-8-10-16(27-2)11-9-14)23-21(25)17-12-15-6-4-5-7-19(15)29-22(17)26/h4-12,18H,3,13H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate?
ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate has a molecular weight of 395.41 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-methoxyphenyl)-3-[(2-oxochromene-3-carbonyl)amino]propanoate is sourced from PubChem (CID 7044549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).