2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid

C13H19NO4 — CID 43183434

IUPAC2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCc1ccco1)C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-9(2)12(13(16)17)14-11(15)7-6-10-5-4-8-18-10/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZGULWOJXFIWUKK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.83
Rot. Bonds7

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

2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 43183434) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID43183434
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCc1ccco1)C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-9(2)12(13(16)17)14-11(15)7-6-10-5-4-8-18-10/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZGULWOJXFIWUKK-UHFFFAOYSA-N
XLogP1.83
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.83
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
3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218976
(2S,3R)-2-[3-(3-methoxy-1,2-oxazol-5-yl)propanoylamino]-3-methylpentanoic acid
CID 75489463
(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793
2-[3-(furan-2-yl)propanoylamino]-N,N-dimethylpropanamide
CID 47035846
(2S)-2-[3-(2-methoxyphenyl)propanoylamino]-3-methylpentanoic acid
CID 61172911
N-ethyl-3-(furan-2-yl)propanamide
CID 60690706
N-(2-ethylbutyl)-3-(furan-2-yl)propanamide
CID 115612823
3-(furan-2-yl)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103750763
3-(furan-2-yl)-N-[1-(2-methoxyphenyl)ethyl]propanamide
CID 47097123
3-(furan-2-yl)-N-[(1S)-1-pyridin-4-ylethyl]propanamide
CID 34761975
3-(furan-2-yl)-N-(1-thiophen-2-ylethyl)propanamide
CID 43005308

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid (CID 43183434) is 2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCc1ccco1)C(=O)O.
What is the InChIKey of 2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is ZGULWOJXFIWUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-9(2)12(13(16)17)14-11(15)7-6-10-5-4-8-18-10/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid?
2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 43183434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).