[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate

C22H32N2O5 — CID 11934185

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H32N2O5/c1-15(2)21(24-20(26)13-28-17-10-5-4-6-11-17)22(27)29-14-19(25)23-18-12-8-7-9-16(18)3/h4-6,10-11,15-16,18,21H,7-9,12-14H2,1-3H3,(H,23,25)(H,24,26)/t16-,18-,21-/m0/s1
InChIKeyKQPGAWMQPCGXEW-MDKPJZGXSA-N
MW404.51 g/mol
LogP2.44
Rot. Bonds9

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 11934185) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID11934185
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C22H32N2O5/c1-15(2)21(24-20(26)13-28-17-10-5-4-6-11-17)22(27)29-14-19(25)23-18-12-8-7-9-16(18)3/h4-6,10-11,15-16,18,21H,7-9,12-14H2,1-3H3,(H,23,25)(H,24,26)/t16-,18-,21-/m0/s1
InChIKeyKQPGAWMQPCGXEW-MDKPJZGXSA-N
XLogP2.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567214
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491259
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848578
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566447
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749921
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-phenoxyacetate
CID 11920173
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-anilinophenoxy)acetate
CID 7149554
N-[(1S,2S)-2-methylcyclohexyl]-2-naphthalen-2-yloxyacetamide
CID 2517702
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 11934989
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 11916917
N-[4-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethoxy]phenyl]benzamide
CID 9253004

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 11934185) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate is CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is KQPGAWMQPCGXEW-MDKPJZGXSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-15(2)21(24-20(26)13-28-17-10-5-4-6-11-17)22(27)29-14-19(25)23-18-12-8-7-9-16(18)3/h4-6,10-11,15-16,18,21H,7-9,12-14H2,1-3H3,(H,23,25)(H,24,26)/t16-,18-,21-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 404.51 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 11934185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).