2-(3-pyrrol-1-ylbutanoylamino)propanoic acid

C11H16N2O3 — CID 115731110

IUPAC2-(3-pyrrol-1-ylbutanoylamino)propanoic acid
SMILESCC(NC(=O)CC(C)n1cccc1)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-8(13-5-3-4-6-13)7-10(14)12-9(2)11(15)16/h3-6,8-9H,7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyKUDQCTIZFFQMTH-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.03
Rot. Bonds5

About 2-(3-pyrrol-1-ylbutanoylamino)propanoic acid

2-(3-pyrrol-1-ylbutanoylamino)propanoic acid (PubChem CID 115731110) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(3-pyrrol-1-ylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-(3-pyrrol-1-ylbutanoylamino)propanoic acid
PubChem CID115731110
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(3-pyrrol-1-ylbutanoylamino)propanoic acid
SMILESCC(NC(=O)CC(C)n1cccc1)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-8(13-5-3-4-6-13)7-10(14)12-9(2)11(15)16/h3-6,8-9H,7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyKUDQCTIZFFQMTH-UHFFFAOYSA-N
XLogP1.03
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyrrol-1-ylbutanehydrazide;hydrochloride
CID 130629139
1,3-di(pyrrol-1-yl)butan-1-one
CID 135036622
3-pyrrol-1-ylbutanoyl chloride
CID 54402977
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
(2S)-2-(3-phenylpentanoylamino)propanoic acid
CID 119238309
(2S)-2-(3-oxobutanoylamino)propanoic acid
CID 40571624
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
(2S)-2-[[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119238547
N-[(2-hydroxycyclohexyl)methyl]-3-pyrrol-1-ylbutanamide
CID 102554678

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrol-1-ylbutanoylamino)propanoic acid?
The IUPAC name of 2-(3-pyrrol-1-ylbutanoylamino)propanoic acid (CID 115731110) is 2-(3-pyrrol-1-ylbutanoylamino)propanoic acid.
What is the SMILES notation for 2-(3-pyrrol-1-ylbutanoylamino)propanoic acid?
The canonical SMILES for 2-(3-pyrrol-1-ylbutanoylamino)propanoic acid is CC(NC(=O)CC(C)n1cccc1)C(=O)O.
What is the InChIKey of 2-(3-pyrrol-1-ylbutanoylamino)propanoic acid?
The InChIKey is KUDQCTIZFFQMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(13-5-3-4-6-13)7-10(14)12-9(2)11(15)16/h3-6,8-9H,7H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-(3-pyrrol-1-ylbutanoylamino)propanoic acid?
2-(3-pyrrol-1-ylbutanoylamino)propanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrol-1-ylbutanoylamino)propanoic acid is sourced from PubChem (CID 115731110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).