3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid

C15H20N2O4 — CID 104501839

IUPAC3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
SMILESCC(=O)NC(C)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c1-9(8-14(19)20)12-4-6-13(7-5-12)17-15(21)10(2)16-11(3)18/h4-7,9-10H,8H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyJCLXOMOURAXSPX-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.73
Rot. Bonds6

About 3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid

3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid (PubChem CID 104501839) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
PubChem CID104501839
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid
SMILESCC(=O)NC(C)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c1-9(8-14(19)20)12-4-6-13(7-5-12)17-15(21)10(2)16-11(3)18/h4-7,9-10H,8H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyJCLXOMOURAXSPX-UHFFFAOYSA-N
XLogP1.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-ethylbutanoylamino)phenyl]butanoic acid
CID 104501817
3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]butanoic acid
CID 104903971
3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
CID 104503052
3-[4-[(2-amino-3-methylpentanoyl)amino]phenyl]butanoic acid
CID 104503054
3-[4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]butanoic acid
CID 104502997
3-[4-(2-phenylmethoxypropanoylamino)phenyl]butanoic acid
CID 113419980
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
3-[4-(2-aminohexanoylamino)phenyl]butanoic acid
CID 104503078
3,3-bis(4-acetamidophenyl)propanoic acid
CID 20632812
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
2-acetamido-N-(4-methylphenyl)propanamide;ethane;molecular hydrogen;propane
CID 177324466

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid (CID 104501839) is 3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid is CC(=O)NC(C)C(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid?
The InChIKey is JCLXOMOURAXSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(8-14(19)20)12-4-6-13(7-5-12)17-15(21)10(2)16-11(3)18/h4-7,9-10H,8H2,1-3H3,(H,16,18)(H,17,21)(H,19,20).
What are the key properties of 3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid?
3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamidopropanoylamino)phenyl]butanoic acid is sourced from PubChem (CID 104501839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).