[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C21H32N2O3 — CID 129275677

IUPAC[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OC[C@H](NC(=O)CN)c1ccccc1
InChIInChI=1S/C21H32N2O3/c1-14(2)17-10-9-15(3)11-18(17)21(25)26-13-19(23-20(24)12-22)16-7-5-4-6-8-16/h4-8,14-15,17-19H,9-13,22H2,1-3H3,(H,23,24)/t15-,17+,18-,19+/m1/s1
InChIKeyCHIPGPDPAOUWMN-LULLPPNCSA-N
MW360.50 g/mol
LogP3.05
Rot. Bonds7

About [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 129275677) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID129275677
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OC[C@H](NC(=O)CN)c1ccccc1
InChIInChI=1S/C21H32N2O3/c1-14(2)17-10-9-15(3)11-18(17)21(25)26-13-19(23-20(24)12-22)16-7-5-4-6-8-16/h4-8,14-15,17-19H,9-13,22H2,1-3H3,(H,23,24)/t15-,17+,18-,19+/m1/s1
InChIKeyCHIPGPDPAOUWMN-LULLPPNCSA-N
XLogP3.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate with MolForge

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Related Compounds

[(2S)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-2-[4-[(1R,3R,4S)-3-[(2S)-2-(chloroamino)-2-phenylacetyl]oxy-4-propan-2-ylcyclohexyl]butan-2-yl]-5-methylcyclohexane-1-carboxylate
CID 129275608
phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 73053416
2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275689
(2S)-N-(2-acetamido-2-phenylethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129070902
(2S)-N-[2-(hexadecanoylamino)-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 129071076
tert-butyl N-[2-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 126647652
N-[2-[[(2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]benzamide
CID 129071075
(1R,2S,5R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992313
[2-(2-aminopropanoylamino)-2-phenylethyl] 3-methylcyclohexane-1-carboxylate
CID 145335708
tert-butyl N-[(1R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 126629581
[1-[[(1S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616754
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 129275677) is [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)OC[C@H](NC(=O)CN)c1ccccc1.
What is the InChIKey of [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is CHIPGPDPAOUWMN-LULLPPNCSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-14(2)17-10-9-15(3)11-18(17)21(25)26-13-19(23-20(24)12-22)16-7-5-4-6-8-16/h4-8,14-15,17-19H,9-13,22H2,1-3H3,(H,23,24)/t15-,17+,18-,19+/m1/s1.
What are the key properties of [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 129275677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).