tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate

C21H37NO5 — CID 59137222

IUPACtert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C21H37NO5/c1-20(2,3)15(13-16(23)27-21(4,5)6)18(24)22-17(19(25)26-7)14-11-9-8-10-12-14/h14-15,17H,8-13H2,1-7H3,(H,22,24)/t15-,17+/m1/s1
InChIKeyZHMQMGPXHMUMQG-WBVHZDCISA-N
MW383.53 g/mol
LogP3.62
Rot. Bonds6

About tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate

tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate (PubChem CID 59137222) has the molecular formula C21H37NO5 and a molecular weight of 383.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate
PubChem CID59137222
Molecular FormulaC21H37NO5
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Nametert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C21H37NO5/c1-20(2,3)15(13-16(23)27-21(4,5)6)18(24)22-17(19(25)26-7)14-11-9-8-10-12-14/h14-15,17H,8-13H2,1-7H3,(H,22,24)/t15-,17+/m1/s1
InChIKeyZHMQMGPXHMUMQG-WBVHZDCISA-N
XLogP3.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate
CID 70702377
4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate
CID 66586456
4-O-tert-butyl 1-O-methyl (2R)-2-(cyclopentylamino)butanedioate
CID 66586454
tert-butyl (3R)-3-(cyclohexylamino)butanoate
CID 157049067
chloromethyl 2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 165440604
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-4-ylacetate
CID 86309585
benzyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4-methylpentanoate
CID 59137199
tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate
CID 163923259
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 67478212
(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
CID 66890007
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate?
The IUPAC name of tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate (CID 59137222) is tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate is COC(=O)[C@@H](NC(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate?
The InChIKey is ZHMQMGPXHMUMQG-WBVHZDCISA-N. The full InChI is InChI=1S/C21H37NO5/c1-20(2,3)15(13-16(23)27-21(4,5)6)18(24)22-17(19(25)26-7)14-11-9-8-10-12-14/h14-15,17H,8-13H2,1-7H3,(H,22,24)/t15-,17+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate?
tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate has a molecular weight of 383.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 59137222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).