(2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid

C5H11NO3S — CID 87216044

IUPAC(2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCC(O)[C@H](N)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-10-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1
InChIKeyGFJWMGGGLQICCP-BKLSDQPFSA-N
MW165.21 g/mol
LogP-0.88
Rot. Bonds4

About (2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid

(2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid (PubChem CID 87216044) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid
PubChem CID87216044
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name(2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid
SMILESCSCC(O)[C@H](N)C(=O)O
InChIInChI=1S/C5H11NO3S/c1-10-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1
InChIKeyGFJWMGGGLQICCP-BKLSDQPFSA-N
XLogP-0.88
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid (CID 87216044) is (2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid is CSCC(O)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid?
The InChIKey is GFJWMGGGLQICCP-BKLSDQPFSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-10-2-3(7)4(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3?,4-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid?
(2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid has a molecular weight of 165.21 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87216044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).