3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid

C17H24N2O5 — CID 134370175

IUPAC3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid
SMILESCC(C)C(=O)NCCCNC(=O)Oc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H24N2O5/c1-12(2)16(22)18-10-3-11-19-17(23)24-14-7-4-13(5-8-14)6-9-15(20)21/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyZQXNMCRNUZTFBL-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.95
Rot. Bonds9

About 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid

3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid (PubChem CID 134370175) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid
PubChem CID134370175
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid
SMILESCC(C)C(=O)NCCCNC(=O)Oc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H24N2O5/c1-12(2)16(22)18-10-3-11-19-17(23)24-14-7-4-13(5-8-14)6-9-15(20)21/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyZQXNMCRNUZTFBL-UHFFFAOYSA-N
XLogP1.95
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic 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

2-methyl-N-[3-(4-methylphenyl)propyl]propanamide
CID 56920541
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]propanamide
CID 22953723
phenyl N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]carbamate
CID 108574231
6-[(4-methylsulfanylphenoxy)carbonylamino]hexanoic acid
CID 10780347
(4-methylphenyl) N-(2-phenylethyl)carbamate
CID 10801006
3-[(4-ethoxyphenoxy)carbonylamino]propanoic acid
CID 95462842
3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid
CID 163253751
[4-(2-aminoethyl)phenyl] N-propylcarbamate
CID 79338383
3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340770
4-[4-(4-propan-2-yloxyphenyl)butanoylamino]butanoic acid
CID 94966713
phenyl N-(2-phenylethyl)carbamate
CID 12632743
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid (CID 134370175) is 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid is CC(C)C(=O)NCCCNC(=O)Oc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid?
The InChIKey is ZQXNMCRNUZTFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-12(2)16(22)18-10-3-11-19-17(23)24-14-7-4-13(5-8-14)6-9-15(20)21/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,18,22)(H,19,23)(H,20,21).
What are the key properties of 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid?
3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methylpropanoylamino)propylcarbamoyloxy]phenyl]propanoic acid is sourced from PubChem (CID 134370175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).