(4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate

C26H33NO6 — CID 139886113

IUPAC(4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate
SMILESCOc1ccc(COC(=O)c2cccc(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C26H33NO6/c1-17(2)14-22(27-25(30)33-26(3,4)5)23(28)19-8-7-9-20(15-19)24(29)32-16-18-10-12-21(31-6)13-11-18/h7-13,15,17,22H,14,16H2,1-6H3,(H,27,30)
InChIKeyPRCNDSNSAQEFLZ-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.17
Rot. Bonds9

About (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate

(4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate (PubChem CID 139886113) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate
PubChem CID139886113
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name(4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate
SMILESCOc1ccc(COC(=O)c2cccc(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C26H33NO6/c1-17(2)14-22(27-25(30)33-26(3,4)5)23(28)19-8-7-9-20(15-19)24(29)32-16-18-10-12-21(31-6)13-11-18/h7-13,15,17,22H,14,16H2,1-6H3,(H,27,30)
InChIKeyPRCNDSNSAQEFLZ-UHFFFAOYSA-N
XLogP5.17
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate with MolForge

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Related Compounds

(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]benzoic acid
CID 10322708
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
2-[4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 3376973
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
(4-methoxyphenyl)methyl (2R)-3-[4-((18F)fluoromethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71476690
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57044275
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate (CID 139886113) is (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate is COc1ccc(COC(=O)c2cccc(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate?
The InChIKey is PRCNDSNSAQEFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-17(2)14-22(27-25(30)33-26(3,4)5)23(28)19-8-7-9-20(15-19)24(29)32-16-18-10-12-21(31-6)13-11-18/h7-13,15,17,22H,14,16H2,1-6H3,(H,27,30).
What are the key properties of (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate?
(4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate has a molecular weight of 455.55 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]benzoate is sourced from PubChem (CID 139886113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).