2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate

C13H25NO4 — CID 91693558

IUPAC2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate
SMILESCC(C)COC(=O)CCCNC(=O)OCC(C)C
InChIInChI=1S/C13H25NO4/c1-10(2)8-17-12(15)6-5-7-14-13(16)18-9-11(3)4/h10-11H,5-9H2,1-4H3,(H,14,16)
InChIKeyNTZXMVBZERHXOP-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.35
Rot. Bonds8

About 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate

2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate (PubChem CID 91693558) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate.

Molecular Properties

Compound Name2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate
PubChem CID91693558
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate
SMILESCC(C)COC(=O)CCCNC(=O)OCC(C)C
InChIInChI=1S/C13H25NO4/c1-10(2)8-17-12(15)6-5-7-14-13(16)18-9-11(3)4/h10-11H,5-9H2,1-4H3,(H,14,16)
InChIKeyNTZXMVBZERHXOP-UHFFFAOYSA-N
XLogP2.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate?
The IUPAC name of 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate (CID 91693558) is 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate.
What is the SMILES notation for 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate?
The canonical SMILES for 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate is CC(C)COC(=O)CCCNC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate?
The InChIKey is NTZXMVBZERHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-10(2)8-17-12(15)6-5-7-14-13(16)18-9-11(3)4/h10-11H,5-9H2,1-4H3,(H,14,16).
What are the key properties of 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate?
2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate has a molecular weight of 259.35 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(2-methylpropoxycarbonylamino)butanoate is sourced from PubChem (CID 91693558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).