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

C8H17NO3S — CID 82775483

IUPAC4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid
SMILESCCC(N)CSCC(O)CC(=O)O
InChIInChI=1S/C8H17NO3S/c1-2-6(9)4-13-5-7(10)3-8(11)12/h6-7,10H,2-5,9H2,1H3,(H,11,12)
InChIKeyKLPQTDKSBULTSP-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.29
Rot. Bonds7

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

4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid (PubChem CID 82775483) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid
PubChem CID82775483
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid
SMILESCCC(N)CSCC(O)CC(=O)O
InChIInChI=1S/C8H17NO3S/c1-2-6(9)4-13-5-7(10)3-8(11)12/h6-7,10H,2-5,9H2,1H3,(H,11,12)
InChIKeyKLPQTDKSBULTSP-UHFFFAOYSA-N
XLogP0.29
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid?
The IUPAC name of 4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid (CID 82775483) is 4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid?
The canonical SMILES for 4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid is CCC(N)CSCC(O)CC(=O)O.
What is the InChIKey of 4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid?
The InChIKey is KLPQTDKSBULTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-2-6(9)4-13-5-7(10)3-8(11)12/h6-7,10H,2-5,9H2,1H3,(H,11,12).
What are the key properties of 4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid?
4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid has a molecular weight of 207.29 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutylsulfanyl)-3-hydroxybutanoic acid is sourced from PubChem (CID 82775483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).