(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

C25H29NO7S — CID 6575722

IUPAC(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C25H29NO7S/c1-14-20(31-23(28)19(11-12-34-6)26-24(29)33-25(2,3)4)10-9-17-16-8-7-15(30-5)13-18(16)22(27)32-21(14)17/h7-10,13,19H,11-12H2,1-6H3,(H,26,29)/t19-/m1/s1
InChIKeyIVWKIEICWULUGC-LJQANCHMSA-N
MW487.57 g/mol
LogP4.82
Rot. Bonds7

About (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (PubChem CID 6575722) has the molecular formula C25H29NO7S and a molecular weight of 487.57 g/mol. Its IUPAC name is (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
PubChem CID6575722
Molecular FormulaC25H29NO7S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C25H29NO7S/c1-14-20(31-23(28)19(11-12-34-6)26-24(29)33-25(2,3)4)10-9-17-16-8-7-15(30-5)13-18(16)22(27)32-21(14)17/h7-10,13,19H,11-12H2,1-6H3,(H,26,29)/t19-/m1/s1
InChIKeyIVWKIEICWULUGC-LJQANCHMSA-N
XLogP4.82
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3823673
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3801278
(4,8-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 3795924
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3834606
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 2921306
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7506328
(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 704611
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135639390
2-[[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 4204072

Frequently Asked Questions

What is the IUPAC name of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (CID 6575722) is (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is COc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The InChIKey is IVWKIEICWULUGC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H29NO7S/c1-14-20(31-23(28)19(11-12-34-6)26-24(29)33-25(2,3)4)10-9-17-16-8-7-15(30-5)13-18(16)22(27)32-21(14)17/h7-10,13,19H,11-12H2,1-6H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate has a molecular weight of 487.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 6575722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).