(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C21H27NO6 — CID 5189614

IUPAC(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c2c(C)cc(=O)oc2c1
InChIInChI=1S/C21H27NO6/c1-11(2)18(22-20(25)28-21(5,6)7)19(24)27-15-9-12(3)8-14-17(15)13(4)10-16(23)26-14/h8-11,18H,1-7H3,(H,22,25)
InChIKeyNSYSSGWXIFXYKF-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.86
Rot. Bonds4

About (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 5189614) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID5189614
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c2c(C)cc(=O)oc2c1
InChIInChI=1S/C21H27NO6/c1-11(2)18(22-20(25)28-21(5,6)7)19(24)27-15-9-12(3)8-14-17(15)13(4)10-16(23)26-14/h8-11,18H,1-7H3,(H,22,25)
InChIKeyNSYSSGWXIFXYKF-UHFFFAOYSA-N
XLogP3.86
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.86
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'}

Analyze (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3788887
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316
(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3749841
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 4651493
methyl 2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 2945654
methyl (2R)-2-(4,7-dimethyl-2-oxochromen-5-yl)oxypropanoate
CID 969730
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5196804
(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830601
(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 6575756
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 6568156
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3715301

Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 5189614) is (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c2c(C)cc(=O)oc2c1.
What is the InChIKey of (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is NSYSSGWXIFXYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-11(2)18(22-20(25)28-21(5,6)7)19(24)27-15-9-12(3)8-14-17(15)13(4)10-16(23)26-14/h8-11,18H,1-7H3,(H,22,25).
What are the key properties of (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 389.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 5189614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).