ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate

C17H32N2O3 — CID 154070468

IUPACethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1(CNC(=O)C(N)CC(C)C)CCCCC1
InChIInChI=1S/C17H32N2O3/c1-4-22-15(20)11-17(8-6-5-7-9-17)12-19-16(21)14(18)10-13(2)3/h13-14H,4-12,18H2,1-3H3,(H,19,21)
InChIKeyVUPUIVPHHXUCFW-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.38
Rot. Bonds8

About ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate

ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate (PubChem CID 154070468) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate
PubChem CID154070468
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nameethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate
SMILESCCOC(=O)CC1(CNC(=O)C(N)CC(C)C)CCCCC1
InChIInChI=1S/C17H32N2O3/c1-4-22-15(20)11-17(8-6-5-7-9-17)12-19-16(21)14(18)10-13(2)3/h13-14H,4-12,18H2,1-3H3,(H,19,21)
InChIKeyVUPUIVPHHXUCFW-UHFFFAOYSA-N
XLogP2.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate (CID 154070468) is ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate is CCOC(=O)CC1(CNC(=O)C(N)CC(C)C)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate?
The InChIKey is VUPUIVPHHXUCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-4-22-15(20)11-17(8-6-5-7-9-17)12-19-16(21)14(18)10-13(2)3/h13-14H,4-12,18H2,1-3H3,(H,19,21).
What are the key properties of ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate?
ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate has a molecular weight of 312.45 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate is sourced from PubChem (CID 154070468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).