methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate

C17H32N2O4 — CID 95630658

IUPACmethyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate
SMILESCC[C@](C)(NCC(=O)NCCCOC1CCCCC1)C(=O)OC
InChIInChI=1S/C17H32N2O4/c1-4-17(2,16(21)22-3)19-13-15(20)18-11-8-12-23-14-9-6-5-7-10-14/h14,19H,4-13H2,1-3H3,(H,18,20)/t17-/m0/s1
InChIKeyHUNZCVRNCJTNOZ-KRWDZBQOSA-N
MW328.45 g/mol
LogP1.77
Rot. Bonds10

About methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate

methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate (PubChem CID 95630658) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate
PubChem CID95630658
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Namemethyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate
SMILESCC[C@](C)(NCC(=O)NCCCOC1CCCCC1)C(=O)OC
InChIInChI=1S/C17H32N2O4/c1-4-17(2,16(21)22-3)19-13-15(20)18-11-8-12-23-14-9-6-5-7-10-14/h14,19H,4-13H2,1-3H3,(H,18,20)/t17-/m0/s1
InChIKeyHUNZCVRNCJTNOZ-KRWDZBQOSA-N
XLogP1.77
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate with MolForge

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Related Compounds

N-(3-cyclohexyloxypropyl)-2-ethoxyacetamide
CID 60668714
N-(3-cyclohexyloxypropyl)-2-(prop-2-ynylamino)acetamide
CID 79286966
6-amino-N-(3-cyclohexyloxypropyl)-4,4-dimethylhexanamide
CID 65292212
3-amino-N-(3-cyclohexyloxypropyl)propanamide
CID 61275390
N-(3-cyclohexyloxypropyl)-2-[cyclopentyl(ethyl)amino]acetamide
CID 87017395
N-(3-cyclopentyloxypropyl)-4,4,4-trifluorobutanamide
CID 131949460
5-(3-cyclohexyloxypropylamino)-3-methyl-5-oxopentanoic acid
CID 62964201
2-amino-N-(3-cyclohexyloxypropyl)propanamide
CID 61275790
N-(3-cyclohexyloxypropyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111430333
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111398237
N-(3-cyclohexyloxypropyl)-3-piperidin-4-ylpropanamide
CID 62210078
3-(3-cyclohexyloxypropylcarbamoylamino)-2,2-dimethylpropanamide
CID 56814193

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate (CID 95630658) is methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate is CC[C@](C)(NCC(=O)NCCCOC1CCCCC1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate?
The InChIKey is HUNZCVRNCJTNOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-4-17(2,16(21)22-3)19-13-15(20)18-11-8-12-23-14-9-6-5-7-10-14/h14,19H,4-13H2,1-3H3,(H,18,20)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate?
methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate has a molecular weight of 328.45 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(3-cyclohexyloxypropylamino)-2-oxoethyl]amino]-2-methylbutanoate is sourced from PubChem (CID 95630658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).