pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate

C17H33NO4 — CID 91732809

IUPACpentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate
SMILESCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCC(C)C
InChIInChI=1S/C17H33NO4/c1-7-8-9-10-21-16(19)15(11-13(2)3)18(6)17(20)22-12-14(4)5/h13-15H,7-12H2,1-6H3
InChIKeyOZJQDLALJWAQKT-UHFFFAOYSA-N
MW315.45 g/mol
LogP3.86
Rot. Bonds10

About pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate

pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate (PubChem CID 91732809) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate.

Molecular Properties

Compound Namepentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate
PubChem CID91732809
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Namepentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate
SMILESCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCC(C)C
InChIInChI=1S/C17H33NO4/c1-7-8-9-10-21-16(19)15(11-13(2)3)18(6)17(20)22-12-14(4)5/h13-15H,7-12H2,1-6H3
InChIKeyOZJQDLALJWAQKT-UHFFFAOYSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.86
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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Related Compounds

CID 15227562
CID 15227562
CID 12112639
CID 12112639
CID 15813344
CID 15813344
CID 11381545
CID 11381545
CID 11403921
CID 11403921
CID 12164868
CID 12164868
CID 15655825
CID 15655825
CID 101053580
CID 101053580
CID 91723121
CID 91723121
CID 122703540
CID 122703540
CID 122703541
CID 122703541
CID 130196353
CID 130196353

Frequently Asked Questions

What is the IUPAC name of pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate?
The IUPAC name of pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate (CID 91732809) is pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate.
What is the SMILES notation for pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate?
The canonical SMILES for pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate is CCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCC(C)C.
What is the InChIKey of pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate?
The InChIKey is OZJQDLALJWAQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-7-8-9-10-21-16(19)15(11-13(2)3)18(6)17(20)22-12-14(4)5/h13-15H,7-12H2,1-6H3.
What are the key properties of pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate?
pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate has a molecular weight of 315.45 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]pentanoate is sourced from PubChem (CID 91732809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).