3-(pent-3-ynylamino)butanoic acid

C9H15NO2 — CID 116643865

IUPAC3-(pent-3-ynylamino)butanoic acid
SMILESCC#CCCNC(C)CC(=O)O
InChIInChI=1S/C9H15NO2/c1-3-4-5-6-10-8(2)7-9(11)12/h8,10H,5-7H2,1-2H3,(H,11,12)
InChIKeyCSUUCQZPUPVMEN-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.85
Rot. Bonds5

About 3-(pent-3-ynylamino)butanoic acid

3-(pent-3-ynylamino)butanoic acid (PubChem CID 116643865) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-(pent-3-ynylamino)butanoic acid.

Molecular Properties

Compound Name3-(pent-3-ynylamino)butanoic acid
PubChem CID116643865
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-(pent-3-ynylamino)butanoic acid
SMILESCC#CCCNC(C)CC(=O)O
InChIInChI=1S/C9H15NO2/c1-3-4-5-6-10-8(2)7-9(11)12/h8,10H,5-7H2,1-2H3,(H,11,12)
InChIKeyCSUUCQZPUPVMEN-UHFFFAOYSA-N
XLogP0.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(pent-3-ynylamino)butanoate
CID 116643964
2-(pent-3-ynylamino)acetic acid
CID 104808695
2-N-pent-3-ynylpropane-1,2-diamine
CID 116643455
3-(2-acetamidoethylamino)butanoic acid
CID 43552761
3-(undecylamino)butanoic acid
CID 57087674
methyl 2-(pent-3-ynylamino)butanoate
CID 116642807
2-(pent-3-ynylamino)-N-propylpropanamide
CID 104806535
3-[(5-amino-5-oxopentyl)amino]butanoic acid
CID 106237220
tert-butyl 2-(pent-3-ynylamino)propanoate
CID 116643809
2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid
CID 59510977
methyl 3-(but-2-ynylamino)butanoate
CID 115977869
3-[3-(methanesulfonamido)propylamino]butanoic acid
CID 106336520

Frequently Asked Questions

What is the IUPAC name of 3-(pent-3-ynylamino)butanoic acid?
The IUPAC name of 3-(pent-3-ynylamino)butanoic acid (CID 116643865) is 3-(pent-3-ynylamino)butanoic acid.
What is the SMILES notation for 3-(pent-3-ynylamino)butanoic acid?
The canonical SMILES for 3-(pent-3-ynylamino)butanoic acid is CC#CCCNC(C)CC(=O)O.
What is the InChIKey of 3-(pent-3-ynylamino)butanoic acid?
The InChIKey is CSUUCQZPUPVMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-4-5-6-10-8(2)7-9(11)12/h8,10H,5-7H2,1-2H3,(H,11,12).
What are the key properties of 3-(pent-3-ynylamino)butanoic acid?
3-(pent-3-ynylamino)butanoic acid has a molecular weight of 169.22 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-3-ynylamino)butanoic acid is sourced from PubChem (CID 116643865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).