methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate

C16H32N2O2 — CID 78977512

IUPACmethyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCN(CCC(C)C)C1CC1
InChIInChI=1S/C16H32N2O2/c1-13(2)9-12-18(14-7-8-14)11-6-5-10-16(3,17)15(19)20-4/h13-14H,5-12,17H2,1-4H3
InChIKeyBXCHZZFOINMOCL-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.56
Rot. Bonds10

About methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate

methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate (PubChem CID 78977512) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate
PubChem CID78977512
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Namemethyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCN(CCC(C)C)C1CC1
InChIInChI=1S/C16H32N2O2/c1-13(2)9-12-18(14-7-8-14)11-6-5-10-16(3,17)15(19)20-4/h13-14H,5-12,17H2,1-4H3
InChIKeyBXCHZZFOINMOCL-UHFFFAOYSA-N
XLogP2.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate?
The IUPAC name of methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate (CID 78977512) is methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate.
What is the SMILES notation for methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate?
The canonical SMILES for methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate is COC(=O)C(C)(N)CCCCN(CCC(C)C)C1CC1.
What is the InChIKey of methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate?
The InChIKey is BXCHZZFOINMOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-13(2)9-12-18(14-7-8-14)11-6-5-10-16(3,17)15(19)20-4/h13-14H,5-12,17H2,1-4H3.
What are the key properties of methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate?
methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate has a molecular weight of 284.44 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[cyclopropyl(3-methylbutyl)amino]-2-methylhexanoate is sourced from PubChem (CID 78977512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).