(2S)-2-amino-4-sulfanylbutanoic acid

C8H18N2O4S2 — CID 87178469

IUPAC(2S)-2-amino-4-sulfanylbutanoic acid
SMILESN[C@@H](CCS)C(=O)O.N[C@@H](CCS)C(=O)O
InChIInChI=1S/2C4H9NO2S/c2*5-3(1-2-8)4(6)7/h2*3,8H,1-2,5H2,(H,6,7)/t2*3-/m00/s1
InChIKeyRTDXMJJSUVCSKB-RUCXOUQFSA-N
MW270.38 g/mol
LogP-0.56
Rot. Bonds6

About (2S)-2-amino-4-sulfanylbutanoic acid

(2S)-2-amino-4-sulfanylbutanoic acid (PubChem CID 87178469) has the molecular formula C8H18N2O4S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is (2S)-2-amino-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-sulfanylbutanoic acid
PubChem CID87178469
Molecular FormulaC8H18N2O4S2
Molecular Weight270.38 g/mol
Exact Mass270.07
IUPAC Name(2S)-2-amino-4-sulfanylbutanoic acid
SMILESN[C@@H](CCS)C(=O)O.N[C@@H](CCS)C(=O)O
InChIInChI=1S/2C4H9NO2S/c2*5-3(1-2-8)4(6)7/h2*3,8H,1-2,5H2,(H,6,7)/t2*3-/m00/s1
InChIKeyRTDXMJJSUVCSKB-RUCXOUQFSA-N
XLogP-0.56
TPSA126.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-sulfanylbutanoic acid
CID 778
(2S)-2-aminopropanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 87099321
CID 173003493
CID 173003493
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
CID 88879582
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 131699260
2-amino-7-sulfanylheptanoic acid
CID 56957911
(2S)-2-amino-4-sulfanylbutanoic acid;2-hydroxybenzoic acid
CID 158324886
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
2-amino-3-sulfanylpropanoic acid
CID 21459566
2,6-diaminoheptanedioic acid
CID 865
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-sulfanylbutanoic acid (CID 87178469) is (2S)-2-amino-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-sulfanylbutanoic acid is N[C@@H](CCS)C(=O)O.N[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-sulfanylbutanoic acid?
The InChIKey is RTDXMJJSUVCSKB-RUCXOUQFSA-N. The full InChI is InChI=1S/2C4H9NO2S/c2*5-3(1-2-8)4(6)7/h2*3,8H,1-2,5H2,(H,6,7)/t2*3-/m00/s1.
What are the key properties of (2S)-2-amino-4-sulfanylbutanoic acid?
(2S)-2-amino-4-sulfanylbutanoic acid has a molecular weight of 270.38 g/mol, XLogP of -0.56, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-sulfanylbutanoic acid is sourced from PubChem (CID 87178469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).