cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate

C16H30N2O3 — CID 146644733

IUPACcyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate
SMILESCNC(CC(=O)OCC1CC1)C(=O)NCCCCC(C)C
InChIInChI=1S/C16H30N2O3/c1-12(2)6-4-5-9-18-16(20)14(17-3)10-15(19)21-11-13-7-8-13/h12-14,17H,4-11H2,1-3H3,(H,18,20)
InChIKeyYMTCKDWFXVJVQZ-UHFFFAOYSA-N
MW298.43 g/mol
LogP1.86
Rot. Bonds11

About cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate

cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate (PubChem CID 146644733) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate
PubChem CID146644733
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Namecyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate
SMILESCNC(CC(=O)OCC1CC1)C(=O)NCCCCC(C)C
InChIInChI=1S/C16H30N2O3/c1-12(2)6-4-5-9-18-16(20)14(17-3)10-15(19)21-11-13-7-8-13/h12-14,17H,4-11H2,1-3H3,(H,18,20)
InChIKeyYMTCKDWFXVJVQZ-UHFFFAOYSA-N
XLogP1.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
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 cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate?
The IUPAC name of cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate (CID 146644733) is cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate.
What is the SMILES notation for cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate?
The canonical SMILES for cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate is CNC(CC(=O)OCC1CC1)C(=O)NCCCCC(C)C.
What is the InChIKey of cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate?
The InChIKey is YMTCKDWFXVJVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-12(2)6-4-5-9-18-16(20)14(17-3)10-15(19)21-11-13-7-8-13/h12-14,17H,4-11H2,1-3H3,(H,18,20).
What are the key properties of cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate?
cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate has a molecular weight of 298.43 g/mol, XLogP of 1.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-(methylamino)-4-(5-methylhexylamino)-4-oxobutanoate is sourced from PubChem (CID 146644733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).