4-[3-(oxan-2-yl)propanoylamino]butanoic acid

C12H21NO4 — CID 63953918

IUPAC4-[3-(oxan-2-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCC1CCCCO1
InChIInChI=1S/C12H21NO4/c14-11(13-8-3-5-12(15)16)7-6-10-4-1-2-9-17-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyOKBXKAQFTOIDFM-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.32
Rot. Bonds7

About 4-[3-(oxan-2-yl)propanoylamino]butanoic acid

4-[3-(oxan-2-yl)propanoylamino]butanoic acid (PubChem CID 63953918) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[3-(oxan-2-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(oxan-2-yl)propanoylamino]butanoic acid
PubChem CID63953918
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-[3-(oxan-2-yl)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCC1CCCCO1
InChIInChI=1S/C12H21NO4/c14-11(13-8-3-5-12(15)16)7-6-10-4-1-2-9-17-10/h10H,1-9H2,(H,13,14)(H,15,16)
InChIKeyOKBXKAQFTOIDFM-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-3-(oxan-2-yl)propanamide
CID 63953300
N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide
CID 63952946
N-(6-bromohexyl)-3-(oxan-2-yl)propanamide
CID 107847530
N-(6-iodohexyl)-3-(oxan-2-yl)propanamide
CID 107848186
N-(5-chloropentyl)-3-(oxan-2-yl)propanamide
CID 107321014
2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242572
methyl 6-[3-(oxan-2-yl)propanoylamino]hexanoate
CID 63939050
N-[3-(methylamino)propyl]-3-(oxolan-2-yl)propanamide
CID 65157006
3-[3-(oxan-2-yl)propylcarbamoylamino]propanoic acid
CID 122009972
3-[(2R)-oxan-2-yl]propanoic acid;hydrochloride
CID 162327782
6-(oxan-2-ylmethylamino)-6-oxohexanoic acid
CID 55014045
N-(2-hydroxyethyl)-3-(oxolan-2-yl)propanamide
CID 43419593

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-2-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(oxan-2-yl)propanoylamino]butanoic acid (CID 63953918) is 4-[3-(oxan-2-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(oxan-2-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(oxan-2-yl)propanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCC1CCCCO1.
What is the InChIKey of 4-[3-(oxan-2-yl)propanoylamino]butanoic acid?
The InChIKey is OKBXKAQFTOIDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c14-11(13-8-3-5-12(15)16)7-6-10-4-1-2-9-17-10/h10H,1-9H2,(H,13,14)(H,15,16).
What are the key properties of 4-[3-(oxan-2-yl)propanoylamino]butanoic acid?
4-[3-(oxan-2-yl)propanoylamino]butanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-2-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 63953918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).