4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid

C6H13NO3S — CID 82777991

IUPAC4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid
SMILESNCCSCC(O)CC(=O)O
InChIInChI=1S/C6H13NO3S/c7-1-2-11-4-5(8)3-6(9)10/h5,8H,1-4,7H2,(H,9,10)
InChIKeyWYNRWKFDHYIRIH-UHFFFAOYSA-N
MW179.24 g/mol
LogP-0.49
Rot. Bonds6

About 4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid

4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid (PubChem CID 82777991) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is 4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid
PubChem CID82777991
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Name4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid
SMILESNCCSCC(O)CC(=O)O
InChIInChI=1S/C6H13NO3S/c7-1-2-11-4-5(8)3-6(9)10/h5,8H,1-4,7H2,(H,9,10)
InChIKeyWYNRWKFDHYIRIH-UHFFFAOYSA-N
XLogP-0.49
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 11593492
CID 11593492
CID 87216044
CID 87216044
CID 87449623
CID 87449623
CID 175096315
CID 175096315
CID 14311355
CID 14311355
CID 21718740
CID 21718740
CID 82775056
CID 82775056
CID 82775057
CID 82775057
CID 82775274
CID 82775274
CID 82775275
CID 82775275
CID 82775482
CID 82775482
CID 82775483
CID 82775483

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid?
The IUPAC name of 4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid (CID 82777991) is 4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid is NCCSCC(O)CC(=O)O.
What is the InChIKey of 4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid?
The InChIKey is WYNRWKFDHYIRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S/c7-1-2-11-4-5(8)3-6(9)10/h5,8H,1-4,7H2,(H,9,10).
What are the key properties of 4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid?
4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid has a molecular weight of 179.24 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid is sourced from PubChem (CID 82777991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).