4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid

C13H24N2O4 — CID 114265027

IUPAC4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid
SMILESC=CCOC(C)CNC(=O)NC(CC(=O)O)C(C)C
InChIInChI=1S/C13H24N2O4/c1-5-6-19-10(4)8-14-13(18)15-11(9(2)3)7-12(16)17/h5,9-11H,1,6-8H2,2-4H3,(H,16,17)(H2,14,15,18)
InChIKeyMSFHPBRDMYBBIE-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.38
Rot. Bonds9

About 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid

4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid (PubChem CID 114265027) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid
PubChem CID114265027
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid
SMILESC=CCOC(C)CNC(=O)NC(CC(=O)O)C(C)C
InChIInChI=1S/C13H24N2O4/c1-5-6-19-10(4)8-14-13(18)15-11(9(2)3)7-12(16)17/h5,9-11H,1,6-8H2,2-4H3,(H,16,17)(H2,14,15,18)
InChIKeyMSFHPBRDMYBBIE-UHFFFAOYSA-N
XLogP1.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid 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 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid (CID 114265027) is 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid is C=CCOC(C)CNC(=O)NC(CC(=O)O)C(C)C.
What is the InChIKey of 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid?
The InChIKey is MSFHPBRDMYBBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-5-6-19-10(4)8-14-13(18)15-11(9(2)3)7-12(16)17/h5,9-11H,1,6-8H2,2-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid?
4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.38, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-prop-2-enoxypropylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 114265027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).