3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid

C13H23NO5 — CID 90393249

IUPAC3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid
SMILESCCCCNC(=O)CCC1(CCC(=O)O)OCCO1
InChIInChI=1S/C13H23NO5/c1-2-3-8-14-11(15)4-6-13(7-5-12(16)17)18-9-10-19-13/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyALEQOWJAWZJNBU-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.29
Rot. Bonds9

About 3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid

3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid (PubChem CID 90393249) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid
PubChem CID90393249
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid
SMILESCCCCNC(=O)CCC1(CCC(=O)O)OCCO1
InChIInChI=1S/C13H23NO5/c1-2-3-8-14-11(15)4-6-13(7-5-12(16)17)18-9-10-19-13/h2-10H2,1H3,(H,14,15)(H,16,17)
InChIKeyALEQOWJAWZJNBU-UHFFFAOYSA-N
XLogP1.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-[2-[3-[3-[bromo(tributyl)-λ5-phosphanyl]propylamino]-3-oxopropyl]-1,3-dioxolan-2-yl]propanoate
CID 140652689
6-(butylamino)-6-oxohexanoic acid
CID 43529485
12-(2-nonyl-1,3-dioxolan-2-yl)dodecanoic acid
CID 123235392
3-[[13-(butylamino)-13-oxotridecanoyl]amino]propanoic acid
CID 170549124
[4-amino-6-[2-(2-carboxyethyl)-1,3-dioxolan-2-yl]hexyl]-tributylphosphanium
CID 66584997
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
4-(tridecanoylamino)butanoic acid
CID 164851630
11-(dodecanoylamino)undecanoic acid
CID 4163254
2-[[10-(butylamino)-10-oxodecyl]amino]acetic acid
CID 175230910
2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid
CID 175446512
3-(tetradecanoylamino)propanoic acid
CID 3662949
16-(butanoylamino)hexadecanoic acid
CID 118711043

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid?
The IUPAC name of 3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid (CID 90393249) is 3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid is CCCCNC(=O)CCC1(CCC(=O)O)OCCO1.
What is the InChIKey of 3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid?
The InChIKey is ALEQOWJAWZJNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-2-3-8-14-11(15)4-6-13(7-5-12(16)17)18-9-10-19-13/h2-10H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid?
3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(butylamino)-3-oxopropyl]-1,3-dioxolan-2-yl]propanoic acid is sourced from PubChem (CID 90393249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).