2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride

C7H14ClN3O2S — CID 154662201

IUPAC2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride
SMILESCCC(N)(C(=O)O)C(S)C1(C)N=N1.Cl
InChIInChI=1S/C7H13N3O2S.ClH/c1-3-7(8,5(11)12)4(13)6(2)9-10-6;/h4,13H,3,8H2,1-2H3,(H,11,12);1H
InChIKeyQZLORDYSSFRMFG-UHFFFAOYSA-N
MW239.73 g/mol
LogP1.08
Rot. Bonds4

About 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride

2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride (PubChem CID 154662201) has the molecular formula C7H14ClN3O2S and a molecular weight of 239.73 g/mol. Its IUPAC name is 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride
PubChem CID154662201
Molecular FormulaC7H14ClN3O2S
Molecular Weight239.73 g/mol
Exact Mass239.05
IUPAC Name2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride
SMILESCCC(N)(C(=O)O)C(S)C1(C)N=N1.Cl
InChIInChI=1S/C7H13N3O2S.ClH/c1-3-7(8,5(11)12)4(13)6(2)9-10-6;/h4,13H,3,8H2,1-2H3,(H,11,12);1H
InChIKeyQZLORDYSSFRMFG-UHFFFAOYSA-N
XLogP1.08
TPSA88.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride?
The IUPAC name of 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride (CID 154662201) is 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride?
The canonical SMILES for 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride is CCC(N)(C(=O)O)C(S)C1(C)N=N1.Cl.
What is the InChIKey of 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride?
The InChIKey is QZLORDYSSFRMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S.ClH/c1-3-7(8,5(11)12)4(13)6(2)9-10-6;/h4,13H,3,8H2,1-2H3,(H,11,12);1H.
What are the key properties of 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride?
2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride has a molecular weight of 239.73 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid;hydrochloride is sourced from PubChem (CID 154662201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).