3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid

C14H27NO4 — CID 82329308

IUPAC3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid
SMILESCCCCOCCCN(CCC(=O)O)C(C)C(C)=O
InChIInChI=1S/C14H27NO4/c1-4-5-10-19-11-6-8-15(9-7-14(17)18)12(2)13(3)16/h12H,4-11H2,1-3H3,(H,17,18)
InChIKeyWDPQSVUFVZRLSX-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.95
Rot. Bonds12

About 3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid

3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid (PubChem CID 82329308) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid
PubChem CID82329308
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid
SMILESCCCCOCCCN(CCC(=O)O)C(C)C(C)=O
InChIInChI=1S/C14H27NO4/c1-4-5-10-19-11-6-8-15(9-7-14(17)18)12(2)13(3)16/h12H,4-11H2,1-3H3,(H,17,18)
InChIKeyWDPQSVUFVZRLSX-UHFFFAOYSA-N
XLogP1.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxobutan-2-yl(propyl)amino]propanoic acid
CID 82329288
3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329294
3-[3-butoxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328949
3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one
CID 89130690
3-[2-methylpropyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329289
acetic acid;1-butoxybutane
CID 22256220
2-[2-carboxyethyl(propyl)amino]propanoic acid
CID 82328060
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl-propan-2-ylamino]acetic acid
CID 104564781
3-[butyl(3-oxobutan-2-yl)amino]-2-methylpropanoic acid
CID 82329356
1-butoxybutane;propan-2-one
CID 18424800
3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid
CID 11309468
4-(2-butoxyethoxy)pentanoic acid
CID 62213441

Frequently Asked Questions

What is the IUPAC name of 3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid (CID 82329308) is 3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid is CCCCOCCCN(CCC(=O)O)C(C)C(C)=O.
What is the InChIKey of 3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid?
The InChIKey is WDPQSVUFVZRLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-4-5-10-19-11-6-8-15(9-7-14(17)18)12(2)13(3)16/h12H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid?
3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid has a molecular weight of 273.37 g/mol, XLogP of 1.95, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butoxypropyl(3-oxobutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 82329308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).