4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid

C14H27NO3 — CID 65162413

IUPAC4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CCCC1CCCO1
InChIInChI=1S/C14H27NO3/c1-12(2)15(10-4-8-14(16)17)9-3-6-13-7-5-11-18-13/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyZJMGCKBKJMCQKP-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.52
Rot. Bonds9

About 4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid

4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid (PubChem CID 65162413) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid
PubChem CID65162413
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CCCC1CCCO1
InChIInChI=1S/C14H27NO3/c1-12(2)15(10-4-8-14(16)17)9-3-6-13-7-5-11-18-13/h12-13H,3-11H2,1-2H3,(H,16,17)
InChIKeyZJMGCKBKJMCQKP-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl-[3-(oxolan-2-yl)propyl]amino]acetic acid
CID 65161725
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
7-(oxolan-2-yl)heptanoic acid
CID 174977398
3-[[2-(oxolan-2-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 65157514
2-[butan-2-yl-[2-(oxolan-2-yl)ethyl]amino]acetic acid
CID 65161777
N-(2-bromoethyl)-N-[2-(oxolan-2-yl)ethyl]propan-2-amine
CID 80671629
5-[methyl-[2-[(2S)-oxan-2-yl]ethyl]amino]-5-oxopentanoic acid
CID 126440241
3-[3-(oxolan-2-yl)propylsulfonyl]butanoic acid
CID 66113895
3-[2-(oxolan-2-ylmethoxy)propanoyl-propan-2-ylamino]propanoic acid
CID 119207645
3-[2-(oxolan-2-yl)ethyl-propan-2-ylamino]propanenitrile
CID 65160783
2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid
CID 81007927
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid (CID 65162413) is 4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)CCCC1CCCO1.
What is the InChIKey of 4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid?
The InChIKey is ZJMGCKBKJMCQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-12(2)15(10-4-8-14(16)17)9-3-6-13-7-5-11-18-13/h12-13H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid?
4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxolan-2-yl)propyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 65162413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).