(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C20H25NO6 — CID 3792783

IUPAC(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C20H25NO6/c1-12(2)10-15(21-19(24)27-20(3,4)5)18(23)25-14-8-6-13-7-9-17(22)26-16(13)11-14/h6-9,11-12,15H,10H2,1-5H3,(H,21,24)
InChIKeyPXANJEAGCYGCSY-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.64
Rot. Bonds5

About (2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 3792783) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID3792783
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C20H25NO6/c1-12(2)10-15(21-19(24)27-20(3,4)5)18(23)25-14-8-6-13-7-9-17(22)26-16(13)11-14/h6-9,11-12,15H,10H2,1-5H3,(H,21,24)
InChIKeyPXANJEAGCYGCSY-UHFFFAOYSA-N
XLogP3.64
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.64
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

methyl (2S)-4-methyl-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]pentanoate
CID 8882388
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3726492
(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 6575756
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3842322
[3-(4-nitrophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3819689
[4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102241841
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
(2,5-dihydroxy-1H-pyrrol-3-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54030720
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3823673
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate
CID 22823403
[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
CID 174639257

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 3792783) is (2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is PXANJEAGCYGCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-12(2)10-15(21-19(24)27-20(3,4)5)18(23)25-14-8-6-13-7-9-17(22)26-16(13)11-14/h6-9,11-12,15H,10H2,1-5H3,(H,21,24).
What are the key properties of (2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 375.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 3792783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).