(2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid

C5H10N4O2S — CID 122504103

IUPAC(2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid
SMILES[N-]=[N+]=NCSCC[C@H](N)C(=O)O
InChIInChI=1S/C5H10N4O2S/c6-4(5(10)11)1-2-12-3-8-9-7/h4H,1-3,6H2,(H,10,11)/t4-/m0/s1
InChIKeyLHVDBRQVBXWPHL-BYPYZUCNSA-N
MW190.23 g/mol
LogP0.79
Rot. Bonds6

About (2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid

(2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid (PubChem CID 122504103) has the molecular formula C5H10N4O2S and a molecular weight of 190.23 g/mol. Its IUPAC name is (2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid
PubChem CID122504103
Molecular FormulaC5H10N4O2S
Molecular Weight190.23 g/mol
Exact Mass190.05
IUPAC Name(2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid
SMILES[N-]=[N+]=NCSCC[C@H](N)C(=O)O
InChIInChI=1S/C5H10N4O2S/c6-4(5(10)11)1-2-12-3-8-9-7/h4H,1-3,6H2,(H,10,11)/t4-/m0/s1
InChIKeyLHVDBRQVBXWPHL-BYPYZUCNSA-N
XLogP0.79
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
2-amino-4-[2-(1-aminoethylideneamino)ethylsulfanyl]butanoic acid;phosphoric acid
CID 85040284
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
(2S)-2-amino-12-azido-8-oxododecanoic acid
CID 157429021
2-amino-5-[(2-azidoacetyl)amino]pentanoic acid
CID 135352505
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid (CID 122504103) is (2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid is [N-]=[N+]=NCSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid?
The InChIKey is LHVDBRQVBXWPHL-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H10N4O2S/c6-4(5(10)11)1-2-12-3-8-9-7/h4H,1-3,6H2,(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid?
(2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid has a molecular weight of 190.23 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(azidomethylsulfanyl)butanoic acid is sourced from PubChem (CID 122504103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).