4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid

C12H21NO2 — CID 104808716

IUPAC4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid
SMILESCC#CCCN(CCCC(=O)O)C(C)C
InChIInChI=1S/C12H21NO2/c1-4-5-6-9-13(11(2)3)10-7-8-12(14)15/h11H,6-10H2,1-3H3,(H,14,15)
InChIKeyHBAGIYYHGVGILD-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.98
Rot. Bonds7

About 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid

4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid (PubChem CID 104808716) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid
PubChem CID104808716
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid
SMILESCC#CCCN(CCCC(=O)O)C(C)C
InChIInChI=1S/C12H21NO2/c1-4-5-6-9-13(11(2)3)10-7-8-12(14)15/h11H,6-10H2,1-3H3,(H,14,15)
InChIKeyHBAGIYYHGVGILD-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[pent-3-ynyl(propan-2-yl)amino]propan-1-ol
CID 104810193
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
4-[2-methylbutyl(propan-2-yl)amino]butanoic acid
CID 62105886
4-[[3-(methylamino)-3-oxopropyl]-propan-2-ylamino]butanoic acid
CID 62324292
4-[(3-methoxy-3-methylbutyl)-propan-2-ylamino]butanoic acid
CID 103034658
4-[(3-methyl-2-propan-2-ylbutyl)-propan-2-ylamino]butanoic acid
CID 114282079
non-7-ynoic acid
CID 549239
4-[2-methylpentyl(propan-2-yl)amino]butanoic acid
CID 62265559
4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 54925440
4-[(1-hydroxycyclopentyl)methyl-propan-2-ylamino]butanoic acid
CID 65212542
4-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]butanoic acid
CID 54925850

Frequently Asked Questions

What is the IUPAC name of 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid (CID 104808716) is 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid is CC#CCCN(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid?
The InChIKey is HBAGIYYHGVGILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-5-6-9-13(11(2)3)10-7-8-12(14)15/h11H,6-10H2,1-3H3,(H,14,15).
What are the key properties of 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid?
4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid has a molecular weight of 211.30 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[pent-3-ynyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 104808716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).