(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

C28H33NO6S — CID 6575666

IUPAC(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12
InChIInChI=1S/C28H33NO6S/c1-17-14-22-24(18(2)20(25(30)33-22)16-19-10-8-7-9-11-19)23(15-17)34-26(31)21(12-13-36-6)29-27(32)35-28(3,4)5/h7-11,14-15,21H,12-13,16H2,1-6H3,(H,29,32)/t21-/m1/s1
InChIKeyVLURTOGTUBQPIN-OAQYLSRUSA-N
MW511.64 g/mol
LogP5.55
Rot. Bonds8

About (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (PubChem CID 6575666) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
PubChem CID6575666
Molecular FormulaC28H33NO6S
Molecular Weight511.64 g/mol
Exact Mass511.20
IUPAC Name(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12
InChIInChI=1S/C28H33NO6S/c1-17-14-22-24(18(2)20(25(30)33-22)16-19-10-8-7-9-11-19)23(15-17)34-26(31)21(12-13-36-6)29-27(32)35-28(3,4)5/h7-11,14-15,21H,12-13,16H2,1-6H3,(H,29,32)/t21-/m1/s1
InChIKeyVLURTOGTUBQPIN-OAQYLSRUSA-N
XLogP5.55
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135639390
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
CID 3681079
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
(3-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830601
(4,8-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 3795924
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370
[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate
CID 41062397
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 92509291
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 6575722

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (CID 6575666) is (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12.
What is the InChIKey of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The InChIKey is VLURTOGTUBQPIN-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-17-14-22-24(18(2)20(25(30)33-22)16-19-10-8-7-9-11-19)23(15-17)34-26(31)21(12-13-36-6)29-27(32)35-28(3,4)5/h7-11,14-15,21H,12-13,16H2,1-6H3,(H,29,32)/t21-/m1/s1.
What are the key properties of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate has a molecular weight of 511.64 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 6575666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).