(2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid

C6H11NO2S — CID 57340121

IUPAC(2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid
SMILESC[C@H]1S[C@@H]1C[C@H](N)C(=O)O
InChIInChI=1S/C6H11NO2S/c1-3-5(10-3)2-4(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9)/t3-,4+,5-/m1/s1
InChIKeyKUYNDOOSKGGDRI-MROZADKFSA-N
MW161.23 g/mol
LogP0.29
Rot. Bonds3

About (2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid

(2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid (PubChem CID 57340121) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid
PubChem CID57340121
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name(2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid
SMILESC[C@H]1S[C@@H]1C[C@H](N)C(=O)O
InChIInChI=1S/C6H11NO2S/c1-3-5(10-3)2-4(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9)/t3-,4+,5-/m1/s1
InChIKeyKUYNDOOSKGGDRI-MROZADKFSA-N
XLogP0.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 59382839
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CID 123873971
2-amino-3-(aziridin-2-yl)propanoic acid
CID 76553046
(2S)-2-aminohept-4-ynoic acid
CID 129155198
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
(2S)-2-amino-3-(3-ethylcyclohexyl)propanoic acid
CID 167126196
(2R)-2-amino-3-(3-ethylcyclohexyl)propanoic acid
CID 167112853
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-amino-3-cyclohexylpropanoic acid;2-amino-4,4-dimethylpentanoic acid
CID 175070006
2-aminobutanoic acid;ethane
CID 90764297
aluminum 2-aminobutanoic acid
CID 19792235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid (CID 57340121) is (2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid is C[C@H]1S[C@@H]1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid?
The InChIKey is KUYNDOOSKGGDRI-MROZADKFSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-3-5(10-3)2-4(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9)/t3-,4+,5-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid?
(2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid has a molecular weight of 161.23 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid is sourced from PubChem (CID 57340121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).