3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid

C12H21NO4 — CID 82323382

IUPAC3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCCCC(=O)N(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C12H21NO4/c1-2-4-11(14)13(7-6-12(15)16)9-10-5-3-8-17-10/h10H,2-9H2,1H3,(H,15,16)
InChIKeyCGTUJLJBGIQQNY-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.27
Rot. Bonds7

About 3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid

3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 82323382) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID82323382
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCCCC(=O)N(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C12H21NO4/c1-2-4-11(14)13(7-6-12(15)16)9-10-5-3-8-17-10/h10H,2-9H2,1H3,(H,15,16)
InChIKeyCGTUJLJBGIQQNY-UHFFFAOYSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[acetyl(oxolan-2-ylmethyl)amino]-N,N-diethylpropanamide
CID 113117319
3-[heptyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82328774
3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703166
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
methyl 3-[3-acetamidopropanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964014
N-ethyl-N-(oxolan-2-ylmethyl)-3-sulfanylpropanamide
CID 107024574
3-[[2-(1-methylindol-3-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697832
3-[3-(2,3-difluorophenyl)propanoyl-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703574
methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964270
3-[[(2S)-oxolan-2-yl]methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]propanoic acid
CID 125148306
2-[[ethyl(oxolan-2-ylmethyl)carbamoyl]-methylamino]acetic acid
CID 61439375
5-[ethyl(oxolan-2-ylmethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933399

Frequently Asked Questions

What is the IUPAC name of 3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid (CID 82323382) is 3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid is CCCC(=O)N(CCC(=O)O)CC1CCCO1.
What is the InChIKey of 3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is CGTUJLJBGIQQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-2-4-11(14)13(7-6-12(15)16)9-10-5-3-8-17-10/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid?
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82323382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).