(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H27NO6 — CID 6568126

IUPAC(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C21H27NO6/c1-7-8-14-11-17(23)27-18-12(2)16(10-9-15(14)18)26-19(24)13(3)22-20(25)28-21(4,5)6/h9-11,13H,7-8H2,1-6H3,(H,22,25)/t13-/m1/s1
InChIKeyOHAGTWKUJOJSIC-CYBMUJFWSA-N
MW389.45 g/mol
LogP3.87
Rot. Bonds5

About (8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 6568126) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID6568126
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C21H27NO6/c1-7-8-14-11-17(23)27-18-12(2)16(10-9-15(14)18)26-19(24)13(3)22-20(25)28-21(4,5)6/h9-11,13H,7-8H2,1-6H3,(H,22,25)/t13-/m1/s1
InChIKeyOHAGTWKUJOJSIC-CYBMUJFWSA-N
XLogP3.87
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butyl-8-methyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3725541
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5196804
(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3479441
(4,8-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 3795924
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3834606
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
(8-methyl-2-oxo-4-propylchromen-7-yl) furan-2-carboxylate
CID 906606
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid
CID 71951004
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7506328

Frequently Asked Questions

What is the IUPAC name of (8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 6568126) is (8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of (8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is OHAGTWKUJOJSIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H27NO6/c1-7-8-14-11-17(23)27-18-12(2)16(10-9-15(14)18)26-19(24)13(3)22-20(25)28-21(4,5)6/h9-11,13H,7-8H2,1-6H3,(H,22,25)/t13-/m1/s1.
What are the key properties of (8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 389.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 6568126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).