3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium

C24H46N2O4S — CID 171035932

IUPAC3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OC(=O)NC(CSC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C12H23NO4S.C12H23N/c1-11(2,3)17-10(16)13-8(9(14)15)7-18-12(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,13,16)(H,14,15);11-13H,1-10H2
InChIKeyCHFNEXOXGYAUEY-UHFFFAOYSA-N
MW458.71 g/mol
LogP3.38
Rot. Bonds6

About 3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium

3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium (PubChem CID 171035932) has the molecular formula C24H46N2O4S and a molecular weight of 458.71 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium.

Molecular Properties

Compound Name3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
PubChem CID171035932
Molecular FormulaC24H46N2O4S
Molecular Weight458.71 g/mol
Exact Mass458.32
IUPAC Name3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OC(=O)NC(CSC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C12H23NO4S.C12H23N/c1-11(2,3)17-10(16)13-8(9(14)15)7-18-12(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,13,16)(H,14,15);11-13H,1-10H2
InChIKeyCHFNEXOXGYAUEY-UHFFFAOYSA-N
XLogP3.38
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.71
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
CID 75412573
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(2S)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7015749
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
(2S)-3-(methylazaniumyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 34175460
2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138108432
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium?
The IUPAC name of 3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium (CID 171035932) is 3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium.
What is the SMILES notation for 3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium?
The canonical SMILES for 3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium is C1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OC(=O)NC(CSC(C)(C)C)C(=O)[O-].
What is the InChIKey of 3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium?
The InChIKey is CHFNEXOXGYAUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S.C12H23N/c1-11(2,3)17-10(16)13-8(9(14)15)7-18-12(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8H,7H2,1-6H3,(H,13,16)(H,14,15);11-13H,1-10H2.
What are the key properties of 3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium?
3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium has a molecular weight of 458.71 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium is sourced from PubChem (CID 171035932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).