4-amino-4-sulfobutanoic acid

C4H9NO5S — CID 87843037

IUPAC4-amino-4-sulfobutanoic acid
SMILESNC(CCC(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H9NO5S/c5-3(11(8,9)10)1-2-4(6)7/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
InChIKeyKCBDKNCDPMQCTG-UHFFFAOYSA-N
MW183.18 g/mol
LogP-0.98
Rot. Bonds4

About 4-amino-4-sulfobutanoic acid

4-amino-4-sulfobutanoic acid (PubChem CID 87843037) has the molecular formula C4H9NO5S and a molecular weight of 183.18 g/mol. Its IUPAC name is 4-amino-4-sulfobutanoic acid.

Molecular Properties

Compound Name4-amino-4-sulfobutanoic acid
PubChem CID87843037
Molecular FormulaC4H9NO5S
Molecular Weight183.18 g/mol
Exact Mass183.02
IUPAC Name4-amino-4-sulfobutanoic acid
SMILESNC(CCC(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H9NO5S/c5-3(11(8,9)10)1-2-4(6)7/h3H,1-2,5H2,(H,6,7)(H,8,9,10)
InChIKeyKCBDKNCDPMQCTG-UHFFFAOYSA-N
XLogP-0.98
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 ≤ 5-0.98
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

4-[(Methylsulfonyl)amino]butanoic acid
CID 7446982
4-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 120605755
4-(Ethenylsulfonylamino)butanoic acid
CID 155931132
4-(4,4,4-Trifluorobutylsulfonylamino)butanoic acid
CID 83068838
4-(3-Fluoropropylsulfonylamino)butanoic acid
CID 120081507
4-(1,1,1-Trifluoropropan-2-ylsulfonylamino)butanoic acid
CID 120393912
4-(4-Fluorobutylsulfonylamino)butanoic acid
CID 121617567
4-Amino-5-sulfopentanoic acid
CID 15294689
4-(Butane-1-sulfonamido)butanoic acid
CID 16768947
4-Amino-2-sulfobutanoic acid
CID 20561413
4-Amino-3-sulfobutanoic acid
CID 20561417
1-Amino-4,4,4-trihydroxybutane-1-sulfonic acid
CID 22463745

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-sulfobutanoic acid?
The IUPAC name of 4-amino-4-sulfobutanoic acid (CID 87843037) is 4-amino-4-sulfobutanoic acid.
What is the SMILES notation for 4-amino-4-sulfobutanoic acid?
The canonical SMILES for 4-amino-4-sulfobutanoic acid is NC(CCC(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-amino-4-sulfobutanoic acid?
The InChIKey is KCBDKNCDPMQCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO5S/c5-3(11(8,9)10)1-2-4(6)7/h3H,1-2,5H2,(H,6,7)(H,8,9,10).
What are the key properties of 4-amino-4-sulfobutanoic acid?
4-amino-4-sulfobutanoic acid has a molecular weight of 183.18 g/mol, XLogP of -0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-sulfobutanoic acid is sourced from PubChem (CID 87843037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).