methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate

C16H32N2O2 — CID 78923978

IUPACmethyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN(CCC(C)C)C1CC1)NC(C)C
InChIInChI=1S/C16H32N2O2/c1-12(2)8-10-18(14-6-7-14)11-9-15(16(19)20-5)17-13(3)4/h12-15,17H,6-11H2,1-5H3
InChIKeyUPSNEBMQNQHKND-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.43
Rot. Bonds10

About methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate

methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate (PubChem CID 78923978) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate
PubChem CID78923978
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Namemethyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN(CCC(C)C)C1CC1)NC(C)C
InChIInChI=1S/C16H32N2O2/c1-12(2)8-10-18(14-6-7-14)11-9-15(16(19)20-5)17-13(3)4/h12-15,17H,6-11H2,1-5H3
InChIKeyUPSNEBMQNQHKND-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate (CID 78923978) is methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate is COC(=O)C(CCN(CCC(C)C)C1CC1)NC(C)C.
What is the InChIKey of methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate?
The InChIKey is UPSNEBMQNQHKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-12(2)8-10-18(14-6-7-14)11-9-15(16(19)20-5)17-13(3)4/h12-15,17H,6-11H2,1-5H3.
What are the key properties of methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate?
methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate has a molecular weight of 284.44 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclopropyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 78923978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).