2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid

C8H16N2O5S — CID 54044912

IUPAC2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid
SMILESCC(=O)N(CCS(=O)(=O)O)C(=O)CCCN
InChIInChI=1S/C8H16N2O5S/c1-7(11)10(5-6-16(13,14)15)8(12)3-2-4-9/h2-6,9H2,1H3,(H,13,14,15)
InChIKeyLOWOCGCKDZXYGF-UHFFFAOYSA-N
MW252.29 g/mol
LogP-1.01
Rot. Bonds6

About 2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid

2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid (PubChem CID 54044912) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid
PubChem CID54044912
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Name2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid
SMILESCC(=O)N(CCS(=O)(=O)O)C(=O)CCCN
InChIInChI=1S/C8H16N2O5S/c1-7(11)10(5-6-16(13,14)15)8(12)3-2-4-9/h2-6,9H2,1H3,(H,13,14,15)
InChIKeyLOWOCGCKDZXYGF-UHFFFAOYSA-N
XLogP-1.01
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-aminopropyl(2-sulfoethyl)amino]ethanesulfonic acid
CID 174760174
2-(dimethylamino)ethanesulfonic acid;pentan-1-amine
CID 174855112
2-aminoethanesulfonic acid;iron
CID 174379186
propane-1,3-diamine;propane-1-sulfonic acid
CID 88791718
4-amino-N,N-dipropylbutanamide
CID 12835718
potassium;3-aminopropane-1-sulfonic acid;chloride
CID 172840895
strontium;3-aminopropane-1-sulfonic acid;hydride
CID 174544625
CID 172678269
CID 172678269
2-[dodecyl-[6-[dodecyl(2-sulfoethyl)amino]-6-oxohexanoyl]amino]ethanesulfonic acid
CID 102003853
4-aminobutane-1-sulfonic acid;butane
CID 172845680
butan-1-amine;butane-1-sulfonic acid
CID 159596824
2-[acetyl-(3,7-dimethylbicyclo[3.3.1]nonane-3-carbonyl)amino]ethanesulfonic acid
CID 134285796

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid (CID 54044912) is 2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid is CC(=O)N(CCS(=O)(=O)O)C(=O)CCCN.
What is the InChIKey of 2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid?
The InChIKey is LOWOCGCKDZXYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-7(11)10(5-6-16(13,14)15)8(12)3-2-4-9/h2-6,9H2,1H3,(H,13,14,15).
What are the key properties of 2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid?
2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid has a molecular weight of 252.29 g/mol, XLogP of -1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(4-aminobutanoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 54044912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).