ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate

C15H28N2O3 — CID 119808262

IUPACethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate
SMILESCCOC(=O)C(NC(=O)C1CCCC(N)C1)C(C)CC
InChIInChI=1S/C15H28N2O3/c1-4-10(3)13(15(19)20-5-2)17-14(18)11-7-6-8-12(16)9-11/h10-13H,4-9,16H2,1-3H3,(H,17,18)
InChIKeyXBQVEVSCIFVQOB-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.60
Rot. Bonds6

About ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate

ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate (PubChem CID 119808262) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate
PubChem CID119808262
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nameethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate
SMILESCCOC(=O)C(NC(=O)C1CCCC(N)C1)C(C)CC
InChIInChI=1S/C15H28N2O3/c1-4-10(3)13(15(19)20-5-2)17-14(18)11-7-6-8-12(16)9-11/h10-13H,4-9,16H2,1-3H3,(H,17,18)
InChIKeyXBQVEVSCIFVQOB-UHFFFAOYSA-N
XLogP1.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
CID 63044886
(2S,3S)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 66010236
3-amino-N-(2-hydroxy-3-methylpentyl)cyclohexane-1-carboxamide;hydrochloride
CID 119784027
ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate
CID 52517363
methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
CID 63044300
3-amino-N-(1-cyclohexylpropyl)cyclohexane-1-carboxamide
CID 62776840
3-amino-N-(4-methoxybutan-2-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119765560
3-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 119688642
3-amino-N-but-3-en-2-ylcyclohexane-1-carboxamide
CID 115739612
3-amino-N-pent-4-en-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 119793621
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 63045913
3-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)cyclopentane-1-carboxamide
CID 103810507

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate?
The IUPAC name of ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate (CID 119808262) is ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate.
What is the SMILES notation for ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate?
The canonical SMILES for ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate is CCOC(=O)C(NC(=O)C1CCCC(N)C1)C(C)CC.
What is the InChIKey of ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate?
The InChIKey is XBQVEVSCIFVQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-10(3)13(15(19)20-5-2)17-14(18)11-7-6-8-12(16)9-11/h10-13H,4-9,16H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate?
ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate has a molecular weight of 284.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate is sourced from PubChem (CID 119808262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).