[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C20H28ClN3O4 — CID 8533242

IUPAC[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCC1CCC(N(C)C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H28ClN3O4/c1-13-3-9-16(10-4-13)24(2)18(25)12-28-19(26)11-17(23-20(22)27)14-5-7-15(21)8-6-14/h5-8,13,16-17H,3-4,9-12H2,1-2H3,(H3,22,23,27)/t13?,16?,17-/m1/s1
InChIKeyLETIUZMIYLMICU-QWFMPGPPSA-N
MW409.91 g/mol
LogP3.02
Rot. Bonds7

About [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8533242) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8533242
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC Name[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCC1CCC(N(C)C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H28ClN3O4/c1-13-3-9-16(10-4-13)24(2)18(25)12-28-19(26)11-17(23-20(22)27)14-5-7-15(21)8-6-14/h5-8,13,16-17H,3-4,9-12H2,1-2H3,(H3,22,23,27)/t13?,16?,17-/m1/s1
InChIKeyLETIUZMIYLMICU-QWFMPGPPSA-N
XLogP3.02
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-3-(4-chlorophenyl)-N-methyl-N-(4-methylcyclohexyl)propanamide
CID 51312505
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8609312
[2-(dimethylamino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818754
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8807604
[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324
2-[[amino-(4-chlorophenyl)methylidene]amino]oxy-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 74675316
2-[(Z)-[amino-(4-chlorophenyl)methylidene]amino]oxy-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 42942869
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8609203
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608232
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2124112

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8533242) is [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is CC1CCC(N(C)C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is LETIUZMIYLMICU-QWFMPGPPSA-N. The full InChI is InChI=1S/C20H28ClN3O4/c1-13-3-9-16(10-4-13)24(2)18(25)12-28-19(26)11-17(23-20(22)27)14-5-7-15(21)8-6-14/h5-8,13,16-17H,3-4,9-12H2,1-2H3,(H3,22,23,27)/t13?,16?,17-/m1/s1.
What are the key properties of [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 409.91 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8533242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).