(2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C21H36N2O4 — CID 68770292

IUPAC(2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C1CC2CCC(C1)N2CC1CCCCC1
InChIInChI=1S/C21H36N2O4/c1-21(2,3)27-20(26)22-18(19(24)25)15-11-16-9-10-17(12-15)23(16)13-14-7-5-4-6-8-14/h14-18H,4-13H2,1-3H3,(H,22,26)(H,24,25)/t15?,16?,17?,18-/m0/s1
InChIKeyLCUJDZIYDDKUJM-HLYMMOCJSA-N
MW380.53 g/mol
LogP3.79
Rot. Bonds5

About (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 68770292) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID68770292
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name(2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C1CC2CCC(C1)N2CC1CCCCC1
InChIInChI=1S/C21H36N2O4/c1-21(2,3)27-20(26)22-18(19(24)25)15-11-16-9-10-17(12-15)23(16)13-14-7-5-4-6-8-14/h14-18H,4-13H2,1-3H3,(H,22,26)(H,24,25)/t15?,16?,17?,18-/m0/s1
InChIKeyLCUJDZIYDDKUJM-HLYMMOCJSA-N
XLogP3.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 59575585
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
N-cyclohexylcyclohexanamine;2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 66756723
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
2-(6-methyl-3-bicyclo[3.1.0]hexanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 123626881
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1-methylpyrrolidin-3-yl)acetic acid
CID 84709491
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate
CID 59575613
(2S)-2-[8-(furan-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68769415
tert-butyl N-[(2S)-1-cyclopentyl-3-hydroxypropan-2-yl]carbamate
CID 59383028
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,4S)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 170010229
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid
CID 127020869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 68770292) is (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CC2CCC(C1)N2CC1CCCCC1.
What is the InChIKey of (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is LCUJDZIYDDKUJM-HLYMMOCJSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-21(2,3)27-20(26)22-18(19(24)25)15-11-16-9-10-17(12-15)23(16)13-14-7-5-4-6-8-14/h14-18H,4-13H2,1-3H3,(H,22,26)(H,24,25)/t15?,16?,17?,18-/m0/s1.
What are the key properties of (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 380.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 68770292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).