[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate

C19H27NO3 — CID 11916917

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-3-16(15-10-5-4-6-11-15)19(22)23-13-18(21)20-17-12-8-7-9-14(17)2/h4-6,10-11,14,16-17H,3,7-9,12-13H2,1-2H3,(H,20,21)/t14-,16-,17+/m0/s1
InChIKeyLNORGHXTUDFKBS-BHYGNILZSA-N
MW317.43 g/mol
LogP3.42
Rot. Bonds6

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 11916917) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID11916917
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-3-16(15-10-5-4-6-11-15)19(22)23-13-18(21)20-17-12-8-7-9-14(17)2/h4-6,10-11,14,16-17H,3,7-9,12-13H2,1-2H3,(H,20,21)/t14-,16-,17+/m0/s1
InChIKeyLNORGHXTUDFKBS-BHYGNILZSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749921
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
2-[(E)-(1-amino-2,2-diphenylethylidene)amino]oxy-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9372400
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942495
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 11934989
2-(benzhydrylamino)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8548615
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 11934185
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7470473
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849280
2-[(Z)-benzylideneamino]oxy-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7644084
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 4846229
2-(2-aminophenyl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 43249246

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate (CID 11916917) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C)c1ccccc1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is LNORGHXTUDFKBS-BHYGNILZSA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-16(15-10-5-4-6-11-15)19(22)23-13-18(21)20-17-12-8-7-9-14(17)2/h4-6,10-11,14,16-17H,3,7-9,12-13H2,1-2H3,(H,20,21)/t14-,16-,17+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 317.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 11916917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).