[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate

C30H35NO7 — CID 71135580

IUPAC[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C30H35NO7/c1-7-30(24-11-9-8-10-12-24,31(3)29(33)37-19-22-15-13-21(2)14-16-22)20-38-28(32)23-17-25(34-4)27(36-6)26(18-23)35-5/h8-18H,7,19-20H2,1-6H3/t30-/m1/s1
InChIKeyQBNCIWFTORXTRU-SSEXGKCCSA-N
MW521.61 g/mol
LogP5.75
Rot. Bonds11

About [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate

[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate (PubChem CID 71135580) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
PubChem CID71135580
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
SMILESCC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C(=O)OCc1ccc(C)cc1
InChIInChI=1S/C30H35NO7/c1-7-30(24-11-9-8-10-12-24,31(3)29(33)37-19-22-15-13-21(2)14-16-22)20-38-28(32)23-17-25(34-4)27(36-6)26(18-23)35-5/h8-18H,7,19-20H2,1-6H3/t30-/m1/s1
InChIKeyQBNCIWFTORXTRU-SSEXGKCCSA-N
XLogP5.75
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 76619034
[(2S)-2-[chloromethoxycarbonyl(methyl)amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate;[methyl-[(2S)-2-phenyl-1-(3,4,5-trimethoxybenzoyl)oxybutan-2-yl]carbamoyl]oxymethyl pyridine-3-carboxylate
CID 158635353
[2-[(4-ethoxy-4-oxobut-2-ynyl)-methylamino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 177437376
carbamothioyl benzoate;[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
CID 87318746
[2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;2,5-dimethyl-1,3-thiazole-4-sulfonic acid
CID 71737191
[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride
CID 175674676
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
[2-(methylamino)-2-phenylpent-4-enyl] 3,4,5-trimethoxybenzoate
CID 89313647
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate (CID 71135580) is [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate is CC[C@@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C(=O)OCc1ccc(C)cc1.
What is the InChIKey of [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
The InChIKey is QBNCIWFTORXTRU-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H35NO7/c1-7-30(24-11-9-8-10-12-24,31(3)29(33)37-19-22-15-13-21(2)14-16-22)20-38-28(32)23-17-25(34-4)27(36-6)26(18-23)35-5/h8-18H,7,19-20H2,1-6H3/t30-/m1/s1.
What are the key properties of [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate?
[(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate has a molecular weight of 521.61 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-2-phenylbutyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 71135580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).