3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid

C13H24N2O4 — CID 65159095

IUPAC3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCCCC1CCCO1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)11(12(16)17)15-13(18)14-7-3-5-10-6-4-8-19-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyWKKHNSYIEMHGCC-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.35
Rot. Bonds7

About 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid

3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid (PubChem CID 65159095) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid
PubChem CID65159095
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCCCC1CCCO1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(2)11(12(16)17)15-13(18)14-7-3-5-10-6-4-8-19-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyWKKHNSYIEMHGCC-UHFFFAOYSA-N
XLogP1.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 3352161
2-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]propanoic acid
CID 65158999
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
(2S)-2-[3-(cyclopropylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 61408013
3-methyl-2-(oxolan-2-ylmethoxycarbonylamino)butanoic acid
CID 18917778
3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid
CID 122009972
4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid
CID 65162090
3-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436226
3-hydroxy-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 55013928
2-cyclopropyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]propanoic acid
CID 65159046
(2S)-2-[2-(oxan-2-yl)ethylcarbamoylamino]butanoic acid
CID 114135764
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid (CID 65159095) is 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid is CC(C)C(NC(=O)NCCCC1CCCO1)C(=O)O.
What is the InChIKey of 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid?
The InChIKey is WKKHNSYIEMHGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(2)11(12(16)17)15-13(18)14-7-3-5-10-6-4-8-19-10/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid?
3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 65159095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).