[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C21H30N2O5 — CID 4116688

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C21H30N2O5/c1-15(2)19(23-21(26)28-13-16-9-5-3-6-10-16)20(25)27-14-18(24)22-17-11-7-4-8-12-17/h3,5-6,9-10,15,17,19H,4,7-8,11-14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyDVKNKUDTNDSQAO-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.93
Rot. Bonds8

About [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 4116688) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID4116688
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C21H30N2O5/c1-15(2)19(23-21(26)28-13-16-9-5-3-6-10-16)20(25)27-14-18(24)22-17-11-7-4-8-12-17/h3,5-6,9-10,15,17,19H,4,7-8,11-14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyDVKNKUDTNDSQAO-UHFFFAOYSA-N
XLogP2.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324727
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 74324961

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 4116688) is [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is DVKNKUDTNDSQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-15(2)19(23-21(26)28-13-16-9-5-3-6-10-16)20(25)27-14-18(24)22-17-11-7-4-8-12-17/h3,5-6,9-10,15,17,19H,4,7-8,11-14H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 390.48 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 4116688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).