3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid

C17H19NO4 — CID 119218976

IUPAC3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCc1ccco1)c1ccccc1
InChIInChI=1S/C17H19NO4/c1-12(17(20)21)16(13-6-3-2-4-7-13)18-15(19)10-9-14-8-5-11-22-14/h2-8,11-12,16H,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyJCPCDVDUNFDQJW-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.79
Rot. Bonds7

About 3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid

3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119218976) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
PubChem CID119218976
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCc1ccco1)c1ccccc1
InChIInChI=1S/C17H19NO4/c1-12(17(20)21)16(13-6-3-2-4-7-13)18-15(19)10-9-14-8-5-11-22-14/h2-8,11-12,16H,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyJCPCDVDUNFDQJW-UHFFFAOYSA-N
XLogP2.79
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(furan-2-yl)propanoylamino]-3-methylbutanoic acid
CID 43183392
2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid
CID 43183434
3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218761
3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
3-(furan-2-yl)-N-[(1S)-1-pyridin-4-ylethyl]propanamide
CID 34761975
N-(1-bromo-3-phenylpropan-2-yl)-3-(furan-2-yl)propanamide
CID 114311183
(2S)-5-amino-2-[3-(furan-2-yl)propanoylamino]-5-oxopentanoic acid
CID 28779213
3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218913
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
2-[3-(furan-2-yl)propanoylamino]-N,N-dimethylpropanamide
CID 47035846
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
CID 119218621

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid (CID 119218976) is 3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)CCc1ccco1)c1ccccc1.
What is the InChIKey of 3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is JCPCDVDUNFDQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12(17(20)21)16(13-6-3-2-4-7-13)18-15(19)10-9-14-8-5-11-22-14/h2-8,11-12,16H,9-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 301.34 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119218976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).