benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C20H32N2O6 — CID 143560151

IUPACbenzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(C)C(=O)O.NC(=O)OCc1ccccc1
InChIInChI=1S/C12H23NO4.C8H9NO2/c1-7(2)9(8(3)10(14)15)13-11(16)17-12(4,5)6;9-8(10)11-6-7-4-2-1-3-5-7/h7-9H,1-6H3,(H,13,16)(H,14,15);1-5H,6H2,(H2,9,10)
InChIKeyLCMCDRJVUJXZHQ-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.54
Rot. Bonds6

About benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 143560151) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Namebenzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID143560151
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Namebenzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(C)C(=O)O.NC(=O)OCc1ccccc1
InChIInChI=1S/C12H23NO4.C8H9NO2/c1-7(2)9(8(3)10(14)15)13-11(16)17-12(4,5)6;9-8(10)11-6-7-4-2-1-3-5-7/h7-9H,1-6H3,(H,13,16)(H,14,15);1-5H,6H2,(H2,9,10)
InChIKeyLCMCDRJVUJXZHQ-UHFFFAOYSA-N
XLogP3.54
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
tert-butyl N-[(2R,3S)-2-[benzyl(hydroxy)amino]-4-methylpentan-3-yl]carbamate
CID 130869227
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249

Frequently Asked Questions

What is the IUPAC name of benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 143560151) is benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)C(NC(=O)OC(C)(C)C)C(C)C(=O)O.NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is LCMCDRJVUJXZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4.C8H9NO2/c1-7(2)9(8(3)10(14)15)13-11(16)17-12(4,5)6;9-8(10)11-6-7-4-2-1-3-5-7/h7-9H,1-6H3,(H,13,16)(H,14,15);1-5H,6H2,(H2,9,10).
What are the key properties of benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 396.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 143560151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).