pentyl 3-(2-methylpropanoylamino)propanoate

C12H23NO3 — CID 91722833

IUPACpentyl 3-(2-methylpropanoylamino)propanoate
SMILESCCCCCOC(=O)CCNC(=O)C(C)C
InChIInChI=1S/C12H23NO3/c1-4-5-6-9-16-11(14)7-8-13-12(15)10(2)3/h10H,4-9H2,1-3H3,(H,13,15)
InChIKeyYEPNMEFJNCDNMZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.88
Rot. Bonds8

About pentyl 3-(2-methylpropanoylamino)propanoate

pentyl 3-(2-methylpropanoylamino)propanoate (PubChem CID 91722833) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is pentyl 3-(2-methylpropanoylamino)propanoate.

Molecular Properties

Compound Namepentyl 3-(2-methylpropanoylamino)propanoate
PubChem CID91722833
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namepentyl 3-(2-methylpropanoylamino)propanoate
SMILESCCCCCOC(=O)CCNC(=O)C(C)C
InChIInChI=1S/C12H23NO3/c1-4-5-6-9-16-11(14)7-8-13-12(15)10(2)3/h10H,4-9H2,1-3H3,(H,13,15)
InChIKeyYEPNMEFJNCDNMZ-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 pentyl 3-(2-methylpropanoylamino)propanoate?
The IUPAC name of pentyl 3-(2-methylpropanoylamino)propanoate (CID 91722833) is pentyl 3-(2-methylpropanoylamino)propanoate.
What is the SMILES notation for pentyl 3-(2-methylpropanoylamino)propanoate?
The canonical SMILES for pentyl 3-(2-methylpropanoylamino)propanoate is CCCCCOC(=O)CCNC(=O)C(C)C.
What is the InChIKey of pentyl 3-(2-methylpropanoylamino)propanoate?
The InChIKey is YEPNMEFJNCDNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-6-9-16-11(14)7-8-13-12(15)10(2)3/h10H,4-9H2,1-3H3,(H,13,15).
What are the key properties of pentyl 3-(2-methylpropanoylamino)propanoate?
pentyl 3-(2-methylpropanoylamino)propanoate has a molecular weight of 229.32 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-(2-methylpropanoylamino)propanoate is sourced from PubChem (CID 91722833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).