3-(pent-3-ynylsulfamoyl)propanoic acid

C8H13NO4S — CID 116642734

IUPAC3-(pent-3-ynylsulfamoyl)propanoic acid
SMILESCC#CCCNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H13NO4S/c1-2-3-4-6-9-14(12,13)7-5-8(10)11/h9H,4-7H2,1H3,(H,10,11)
InChIKeyPBOYJUONKFETEU-UHFFFAOYSA-N
MW219.26 g/mol
LogP-0.21
Rot. Bonds6

About 3-(pent-3-ynylsulfamoyl)propanoic acid

3-(pent-3-ynylsulfamoyl)propanoic acid (PubChem CID 116642734) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is 3-(pent-3-ynylsulfamoyl)propanoic acid.

Molecular Properties

Compound Name3-(pent-3-ynylsulfamoyl)propanoic acid
PubChem CID116642734
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name3-(pent-3-ynylsulfamoyl)propanoic acid
SMILESCC#CCCNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H13NO4S/c1-2-3-4-6-9-14(12,13)7-5-8(10)11/h9H,4-7H2,1H3,(H,10,11)
InChIKeyPBOYJUONKFETEU-UHFFFAOYSA-N
XLogP-0.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[2-(propylamino)ethylsulfamoyl]propanoic acid
CID 62664050
2-(pent-3-ynylamino)acetic acid
CID 104808695
3-[(4-amino-4-oxobutyl)sulfamoyl]propanoic acid
CID 60864275
3-[2-[ethyl(methyl)amino]ethylsulfamoyl]propanoic acid
CID 62641953
3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid
CID 106426890
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]propanoic acid
CID 114518059
3-(2-hydroxypropylsulfamoyl)propanoic acid
CID 43499066
7-(butylsulfonylamino)heptanoic acid
CID 24704780
N-(propylsulfamoyl)pent-3-yn-1-amine
CID 114812608
4-(3-methylsulfanylpropylsulfamoyl)butanoic acid
CID 63965509
4-(3-hydroxybutylsulfamoyl)butanoic acid
CID 64928300
11-(octylsulfonylamino)undecanoic acid
CID 4605614

Frequently Asked Questions

What is the IUPAC name of 3-(pent-3-ynylsulfamoyl)propanoic acid?
The IUPAC name of 3-(pent-3-ynylsulfamoyl)propanoic acid (CID 116642734) is 3-(pent-3-ynylsulfamoyl)propanoic acid.
What is the SMILES notation for 3-(pent-3-ynylsulfamoyl)propanoic acid?
The canonical SMILES for 3-(pent-3-ynylsulfamoyl)propanoic acid is CC#CCCNS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-(pent-3-ynylsulfamoyl)propanoic acid?
The InChIKey is PBOYJUONKFETEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-2-3-4-6-9-14(12,13)7-5-8(10)11/h9H,4-7H2,1H3,(H,10,11).
What are the key properties of 3-(pent-3-ynylsulfamoyl)propanoic acid?
3-(pent-3-ynylsulfamoyl)propanoic acid has a molecular weight of 219.26 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-3-ynylsulfamoyl)propanoic acid is sourced from PubChem (CID 116642734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).