benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate

C23H33NO5 — CID 59137199

IUPACbenzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
SMILESCOC(=O)[C@@H](NC(=O)C(CC(=O)OCc1ccccc1)C(C)C)C1CCCCC1
InChIInChI=1S/C23H33NO5/c1-16(2)19(14-20(25)29-15-17-10-6-4-7-11-17)22(26)24-21(23(27)28-3)18-12-8-5-9-13-18/h4,6-7,10-11,16,18-19,21H,5,8-9,12-15H2,1-3H3,(H,24,26)/t19?,21-/m0/s1
InChIKeyCZWARBYPNYGUQZ-QWAKEFERSA-N
MW403.52 g/mol
LogP3.63
Rot. Bonds9

About benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate

benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate (PubChem CID 59137199) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
PubChem CID59137199
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Namebenzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
SMILESCOC(=O)[C@@H](NC(=O)C(CC(=O)OCc1ccccc1)C(C)C)C1CCCCC1
InChIInChI=1S/C23H33NO5/c1-16(2)19(14-20(25)29-15-17-10-6-4-7-11-17)22(26)24-21(23(27)28-3)18-12-8-5-9-13-18/h4,6-7,10-11,16,18-19,21H,5,8-9,12-15H2,1-3H3,(H,24,26)/t19?,21-/m0/s1
InChIKeyCZWARBYPNYGUQZ-QWAKEFERSA-N
XLogP3.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate with MolForge

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Related Compounds

benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370
benzyl (2S)-2-acetamido-2-cyclopentylacetate
CID 155326038
methyl 2-cyclohexyl-2-[[3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]acetate
CID 91596177
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
CID 14373253
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812
benzyl 2-cyclopropyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 11795522
benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate
CID 167569974
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate
CID 101455107
benzyl (3S)-3-[[(2S)-5-[di(propan-2-yloxy)methyl]-7-methyl-3-oxooctan-2-yl]carbamoyl]-4-methylpentanoate
CID 167587922
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate?
The IUPAC name of benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate (CID 59137199) is benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate is COC(=O)[C@@H](NC(=O)C(CC(=O)OCc1ccccc1)C(C)C)C1CCCCC1.
What is the InChIKey of benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate?
The InChIKey is CZWARBYPNYGUQZ-QWAKEFERSA-N. The full InChI is InChI=1S/C23H33NO5/c1-16(2)19(14-20(25)29-15-17-10-6-4-7-11-17)22(26)24-21(23(27)28-3)18-12-8-5-9-13-18/h4,6-7,10-11,16,18-19,21H,5,8-9,12-15H2,1-3H3,(H,24,26)/t19?,21-/m0/s1.
What are the key properties of benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate?
benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate has a molecular weight of 403.52 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 59137199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).