butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate

C15H29NO4 — CID 91729966

IUPACbutyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
SMILESCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCCC
InChIInChI=1S/C15H29NO4/c1-6-8-10-19-14(17)13(11-12(3)4)16(5)15(18)20-9-7-2/h12-13H,6-11H2,1-5H3
InChIKeyMGQQLIZADNXVLK-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.22
Rot. Bonds9

About butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate

butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate (PubChem CID 91729966) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate.

Molecular Properties

Compound Namebutyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
PubChem CID91729966
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Namebutyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
SMILESCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCCC
InChIInChI=1S/C15H29NO4/c1-6-8-10-19-14(17)13(11-12(3)4)16(5)15(18)20-9-7-2/h12-13H,6-11H2,1-5H3
InChIKeyMGQQLIZADNXVLK-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
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 butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
The IUPAC name of butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate (CID 91729966) is butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate.
What is the SMILES notation for butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
The canonical SMILES for butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate is CCCCOC(=O)C(CC(C)C)N(C)C(=O)OCCC.
What is the InChIKey of butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
The InChIKey is MGQQLIZADNXVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4/c1-6-8-10-19-14(17)13(11-12(3)4)16(5)15(18)20-9-7-2/h12-13H,6-11H2,1-5H3.
What are the key properties of butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate has a molecular weight of 287.40 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate is sourced from PubChem (CID 91729966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).