(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid

C5H11N3O2S — CID 154662210

IUPAC(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid
SMILESN[C@@H](CSCC1NN1)C(=O)O
InChIInChI=1S/C5H11N3O2S/c6-3(5(9)10)1-11-2-4-7-8-4/h3-4,7-8H,1-2,6H2,(H,9,10)/t3-/m0/s1
InChIKeyYTNYFRJRLSHSQK-VKHMYHEASA-N
MW177.23 g/mol
LogP-1.43
Rot. Bonds5

About (2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid

(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid (PubChem CID 154662210) has the molecular formula C5H11N3O2S and a molecular weight of 177.23 g/mol. Its IUPAC name is (2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid
PubChem CID154662210
Molecular FormulaC5H11N3O2S
Molecular Weight177.23 g/mol
Exact Mass177.06
IUPAC Name(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid
SMILESN[C@@H](CSCC1NN1)C(=O)O
InChIInChI=1S/C5H11N3O2S/c6-3(5(9)10)1-11-2-4-7-8-4/h3-4,7-8H,1-2,6H2,(H,9,10)/t3-/m0/s1
InChIKeyYTNYFRJRLSHSQK-VKHMYHEASA-N
XLogP-1.43
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
CID 107773580
(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169303
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
(2R)-2-amino-3-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]propanoic acid
CID 58071240
(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169315
(2R)-2-amino-3-[[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169300
(2R)-2-amino-3-(1,1,2,2,3,3-hexadeuterio-3-hydroxypropyl)sulfanylpropanoic acid
CID 121225333
(2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid
CID 90426399
(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;azane;hydrate
CID 71539035
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid (CID 154662210) is (2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid is N[C@@H](CSCC1NN1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid?
The InChIKey is YTNYFRJRLSHSQK-VKHMYHEASA-N. The full InChI is InChI=1S/C5H11N3O2S/c6-3(5(9)10)1-11-2-4-7-8-4/h3-4,7-8H,1-2,6H2,(H,9,10)/t3-/m0/s1.
What are the key properties of (2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid?
(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid has a molecular weight of 177.23 g/mol, XLogP of -1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 154662210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).