3-amino-4-sulfobutanoic acid

C4H9NO5S — CID 15294688

IUPAC3-amino-4-sulfobutanoic acid
SMILESNC(CC(=O)O)CS(=O)(=O)O
InChIInChI=1S/C4H9NO5S/c5-3(1-4(6)7)2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
InChIKeyYRRYDHUETJJMJW-UHFFFAOYSA-N
MW183.18 g/mol
LogP-1.32
Rot. Bonds4

About 3-amino-4-sulfobutanoic acid

3-amino-4-sulfobutanoic acid (PubChem CID 15294688) has the molecular formula C4H9NO5S and a molecular weight of 183.18 g/mol. Its IUPAC name is 3-amino-4-sulfobutanoic acid.

Molecular Properties

Compound Name3-amino-4-sulfobutanoic acid
PubChem CID15294688
Molecular FormulaC4H9NO5S
Molecular Weight183.18 g/mol
Exact Mass183.02
IUPAC Name3-amino-4-sulfobutanoic acid
SMILESNC(CC(=O)O)CS(=O)(=O)O
InChIInChI=1S/C4H9NO5S/c5-3(1-4(6)7)2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
InChIKeyYRRYDHUETJJMJW-UHFFFAOYSA-N
XLogP-1.32
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Homocysteic acid
CID 92117
Butanoic acid, 2-amino-4-sulfino-, (2S)-
CID 75896
L-Homocysteic acid
CID 177491
L-Cysteic acid monohydrate
CID 12308854
2-Amino-4-sulfinobutanoic acid
CID 161712
Homocysteine sulfonamide
CID 134185
D-homocysteic acid
CID 185861
2-Amino-4-thiosulfobutyric acid
CID 21295093
Beta-methylcysteic acid
CID 88028913
2-Amino-4-sulfamoylbutanoic acid
CID 225085
D-Homocysteinesulfinic acid
CID 23844143
3-Amino-2-sulfopropanoic acid
CID 19105574

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-sulfobutanoic acid?
The IUPAC name of 3-amino-4-sulfobutanoic acid (CID 15294688) is 3-amino-4-sulfobutanoic acid.
What is the SMILES notation for 3-amino-4-sulfobutanoic acid?
The canonical SMILES for 3-amino-4-sulfobutanoic acid is NC(CC(=O)O)CS(=O)(=O)O.
What is the InChIKey of 3-amino-4-sulfobutanoic acid?
The InChIKey is YRRYDHUETJJMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO5S/c5-3(1-4(6)7)2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10).
What are the key properties of 3-amino-4-sulfobutanoic acid?
3-amino-4-sulfobutanoic acid has a molecular weight of 183.18 g/mol, XLogP of -1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-sulfobutanoic acid is sourced from PubChem (CID 15294688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).