2-Amino-4-(benzylthio)butanoic acid
Basic information
- CAS
3054-02-2- Standard SMILES
NC(CCSCc1ccccc1)C(=O)O- InChIKey
KIPDMPPOTUGMPW-JTQLQIEISA-N- Molecular formula
- C11H15NO2S
- Average molar mass
- 225.31 g/mol
- Monoisotopic mass
- 225.08234989
Names & identifiers
- Preferred name
- 2-Amino-4-(benzylthio)butanoic acid
- IUPAC
- 2-amino-4-benzylsulfanylbutanoic acid
- English name
- Nsc164657
- Molecular formula
- C11H15NO2S
- Molecular weight
- 225.31
Names & synonyms
1017-76-12-Amino-4-(benzylthio)butanoic acidS-Benzyl-DL-homocysteine2-amino-4-benzylsulfanylbutanoic acidS-benzylhomocysteine2-amino-4-benzylsulfanyl-butanoic acid3054-02-2(S)-2-amino-4-(benzylthio)butanoic acidNSC14986Benzylhomocysteine #starbld0029135S-Benzyl-D,L-homocystein
Show more names
NSC 206263S-Benzyl-L-homocysteineS-(PhenylMethyl)-L-hoMocysteine2-AMino-4-benzylthiobutyric AcidL-Homocysteine, S-(phenylmethyl)-L-2-AMino-4-(benzylthio)butyric Acid
SCHEMBL341585S-BENZYL-D,L-HOMOCYSTEINEKIPDMPPOTUGMPW-UHFFFAOYSA-N2-Aminobutanoic acid, 4-benzylthio-NSC-14986NSC164657NSC206263AKOS010152595
Database identifiers
- CAS
3054-02-2、7689-60-3- PubChem CID
- 225488
- Nikkaji
- J494.324D
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 88.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 220 · 220-223°C (dec.)
- Boiling point
- 403.362 · 403.362±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.222 · 1.222±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Refrigerator
- solubility
- Aqueous Acid (Slightly), DMSO (Slightly)
- form
- Solid
- pka
- 2.219 · 2.219±0.10(predicted)
- color
- White to Off-White
Chemistry & industry
Applications
UsesIntermediate in the preparation of L-(+)-Cystathionine.
Upstream & downstream products
Downstream products
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Related reactions
1 records
Compound notes
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