(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C29H35NO6 — CID 92509291

IUPAC(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C
InChIInChI=1S/C29H35NO6/c1-8-17(2)24(30-28(33)36-29(5,6)7)27(32)34-23-15-14-21-18(3)22(16-20-12-10-9-11-13-20)26(31)35-25(21)19(23)4/h9-15,17,24H,8,16H2,1-7H3,(H,30,33)/t17-,24+/m0/s1
InChIKeyLTJQMRYNQCFUKO-BXKMTCNYSA-N
MW493.60 g/mol
LogP5.85
Rot. Bonds7

About (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 92509291) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID92509291
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C
InChIInChI=1S/C29H35NO6/c1-8-17(2)24(30-28(33)36-29(5,6)7)27(32)34-23-15-14-21-18(3)22(16-20-12-10-9-11-13-20)26(31)35-25(21)19(23)4/h9-15,17,24H,8,16H2,1-7H3,(H,30,33)/t17-,24+/m0/s1
InChIKeyLTJQMRYNQCFUKO-BXKMTCNYSA-N
XLogP5.85
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.85
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

(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135639390
(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-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 98317574
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3846407
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 2921306
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3715301
(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-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7506328

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 92509291) is (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C.
What is the InChIKey of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is LTJQMRYNQCFUKO-BXKMTCNYSA-N. The full InChI is InChI=1S/C29H35NO6/c1-8-17(2)24(30-28(33)36-29(5,6)7)27(32)34-23-15-14-21-18(3)22(16-20-12-10-9-11-13-20)26(31)35-25(21)19(23)4/h9-15,17,24H,8,16H2,1-7H3,(H,30,33)/t17-,24+/m0/s1.
What are the key properties of (3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 493.60 g/mol, XLogP of 5.85, 7 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,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 92509291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).