(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium

C26H48N2O4 — CID 75412573

IUPAC(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)[O-]
InChIInChI=1S/C14H25NO4.C12H23N/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17);11-13H,1-10H2/t11-;/m0./s1
InChIKeyGSGRQFGFPZQUQS-MERQFXBCSA-N
MW452.68 g/mol
LogP3.82
Rot. Bonds6

About (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium

(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium (PubChem CID 75412573) has the molecular formula C26H48N2O4 and a molecular weight of 452.68 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
PubChem CID75412573
Molecular FormulaC26H48N2O4
Molecular Weight452.68 g/mol
Exact Mass452.36
IUPAC Name(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
SMILESC1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)[O-]
InChIInChI=1S/C14H25NO4.C12H23N/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17);11-13H,1-10H2/t11-;/m0./s1
InChIKeyGSGRQFGFPZQUQS-MERQFXBCSA-N
XLogP3.82
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium
CID 171035932
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoate
CID 7168105
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
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
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629
(2R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 57312842

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium?
The IUPAC name of (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium (CID 75412573) is (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium?
The canonical SMILES for (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium is C1CCC([NH2+]C2CCCCC2)CC1.CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)[O-].
What is the InChIKey of (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium?
The InChIKey is GSGRQFGFPZQUQS-MERQFXBCSA-N. The full InChI is InChI=1S/C14H25NO4.C12H23N/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17);11-13H,1-10H2/t11-;/m0./s1.
What are the key properties of (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium?
(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium has a molecular weight of 452.68 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;dicyclohexylazanium is sourced from PubChem (CID 75412573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).