3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid

C13H18N2O3 — CID 115339976

IUPAC3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
SMILESCNC(C)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(14-2)13(18)15-11-6-3-10(4-7-11)5-8-12(16)17/h3-4,6-7,9,14H,5,8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyXZFQMPIGQCAMDW-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.25
Rot. Bonds6

About 3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid

3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid (PubChem CID 115339976) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
PubChem CID115339976
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
SMILESCNC(C)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(14-2)13(18)15-11-6-3-10(4-7-11)5-8-12(16)17/h3-4,6-7,9,14H,5,8H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyXZFQMPIGQCAMDW-UHFFFAOYSA-N
XLogP1.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[4-[2-(methylamino)propanoylamino]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

(2S)-N-(4-butylphenyl)-2-(methylamino)propanamide
CID 94434276
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid
CID 115340042
3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
CID 107570295
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
2-[4-[2-(methylamino)propanoylamino]phenoxy]acetic acid
CID 63745547
3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid
CID 119252366
3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 119252450
3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid
CID 97234530
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
2-(methylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 60638794
3-[4-(3-methylpentanoylamino)phenyl]propanoic acid
CID 114873832

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid (CID 115339976) is 3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid is CNC(C)C(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid?
The InChIKey is XZFQMPIGQCAMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(14-2)13(18)15-11-6-3-10(4-7-11)5-8-12(16)17/h3-4,6-7,9,14H,5,8H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid?
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 115339976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).