ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride

C15H29ClN2O3 — CID 119738203

IUPACethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCC(NC(=O)[C@@H](N)C(C)(C)C)CC1.Cl
InChIInChI=1S/C15H28N2O3.ClH/c1-5-20-14(19)10-6-8-11(9-7-10)17-13(18)12(16)15(2,3)4;/h10-12H,5-9,16H2,1-4H3,(H,17,18);1H/t10?,11?,12-;/m1./s1
InChIKeyNZTUQAUAQAAQTR-LLIZLLTLSA-N
MW320.86 g/mol
LogP2.02
Rot. Bonds4

About ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride

ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 119738203) has the molecular formula C15H29ClN2O3 and a molecular weight of 320.86 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID119738203
Molecular FormulaC15H29ClN2O3
Molecular Weight320.86 g/mol
Exact Mass320.19
IUPAC Nameethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCC(NC(=O)[C@@H](N)C(C)(C)C)CC1.Cl
InChIInChI=1S/C15H28N2O3.ClH/c1-5-20-14(19)10-6-8-11(9-7-10)17-13(18)12(16)15(2,3)4;/h10-12H,5-9,16H2,1-4H3,(H,17,18);1H/t10?,11?,12-;/m1./s1
InChIKeyNZTUQAUAQAAQTR-LLIZLLTLSA-N
XLogP2.02
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 4-[(2-amino-3-methylbutanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297446
(2S)-2-amino-N-cyclopropyl-3,3-dimethylbutanamide;hydrochloride
CID 66951838
ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
CID 62401052
ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate
CID 107904147
ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
CID 65229579
ethyl 4-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738207
(2S)-2-amino-3,3-dimethyl-N-(4-methylcyclohexyl)butanamide;hydrochloride
CID 119779394
ethyl 4-[2-(methylamino)propanoylamino]cyclohexane-1-carboxylate
CID 62638586
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432
(2R)-2-amino-3,3-dimethyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]butanamide
CID 103928588
(2R)-2-amino-N-[4-(hydroxymethyl)cyclohexyl]-3,3-dimethylbutanamide
CID 112753369
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride (CID 119738203) is ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride is CCOC(=O)C1CCC(NC(=O)[C@@H](N)C(C)(C)C)CC1.Cl.
What is the InChIKey of ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is NZTUQAUAQAAQTR-LLIZLLTLSA-N. The full InChI is InChI=1S/C15H28N2O3.ClH/c1-5-20-14(19)10-6-8-11(9-7-10)17-13(18)12(16)15(2,3)4;/h10-12H,5-9,16H2,1-4H3,(H,17,18);1H/t10?,11?,12-;/m1./s1.
What are the key properties of ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 320.86 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 119738203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).