(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C30H31NO6S — CID 98317574

IUPAC(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(C)C)cc1
InChIInChI=1S/C30H31NO6S/c1-18(2)27(31-38(34,35)23-13-11-19(3)12-14-23)30(33)36-26-16-15-24-20(4)25(17-22-9-7-6-8-10-22)29(32)37-28(24)21(26)5/h6-16,18,27,31H,17H2,1-5H3/t27-/m1/s1
InChIKeyMVYDIUREGJBVCO-HHHXNRCGSA-N
MW533.65 g/mol
LogP5.22
Rot. Bonds8

About (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 98317574) has the molecular formula C30H31NO6S and a molecular weight of 533.65 g/mol. Its IUPAC name is (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID98317574
Molecular FormulaC30H31NO6S
Molecular Weight533.65 g/mol
Exact Mass533.19
IUPAC Name(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(C)C)cc1
InChIInChI=1S/C30H31NO6S/c1-18(2)27(31-38(34,35)23-13-11-19(3)12-14-23)30(33)36-26-16-15-24-20(4)25(17-22-9-7-6-8-10-22)29(32)37-28(24)21(26)5/h6-16,18,27,31H,17H2,1-5H3/t27-/m1/s1
InChIKeyMVYDIUREGJBVCO-HHHXNRCGSA-N
XLogP5.22
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.22
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 (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3846407
(4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3830372
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 92509291
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3848957
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3803487
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135639390
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 41029564
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3777861
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 98317574) is (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(C)C)cc1.
What is the InChIKey of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is MVYDIUREGJBVCO-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H31NO6S/c1-18(2)27(31-38(34,35)23-13-11-19(3)12-14-23)30(33)36-26-16-15-24-20(4)25(17-22-9-7-6-8-10-22)29(32)37-28(24)21(26)5/h6-16,18,27,31H,17H2,1-5H3/t27-/m1/s1.
What are the key properties of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 533.65 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 98317574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).