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

C7H13N3O2S — CID 154662180

IUPAC2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid
SMILESCCC(N)(C(=O)O)C(S)C1(C)N=N1
InChIInChI=1S/C7H13N3O2S/c1-3-7(8,5(11)12)4(13)6(2)9-10-6/h4,13H,3,8H2,1-2H3,(H,11,12)
InChIKeyYHKDPRMFKXZKLX-UHFFFAOYSA-N
MW203.27 g/mol
LogP0.66
Rot. Bonds4

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

2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid (PubChem CID 154662180) has the molecular formula C7H13N3O2S and a molecular weight of 203.27 g/mol. Its IUPAC name is 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid.

Molecular Properties

Compound Name2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid
PubChem CID154662180
Molecular FormulaC7H13N3O2S
Molecular Weight203.27 g/mol
Exact Mass203.07
IUPAC Name2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid
SMILESCCC(N)(C(=O)O)C(S)C1(C)N=N1
InChIInChI=1S/C7H13N3O2S/c1-3-7(8,5(11)12)4(13)6(2)9-10-6/h4,13H,3,8H2,1-2H3,(H,11,12)
InChIKeyYHKDPRMFKXZKLX-UHFFFAOYSA-N
XLogP0.66
TPSA88.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 50.66
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?
The IUPAC name of 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid (CID 154662180) is 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid.
What is the SMILES notation for 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid?
The canonical SMILES for 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid is CCC(N)(C(=O)O)C(S)C1(C)N=N1.
What is the InChIKey of 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid?
The InChIKey is YHKDPRMFKXZKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2S/c1-3-7(8,5(11)12)4(13)6(2)9-10-6/h4,13H,3,8H2,1-2H3,(H,11,12).
What are the key properties of 2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid?
2-amino-2-[(3-methyldiazirin-3-yl)-sulfanylmethyl]butanoic acid has a molecular weight of 203.27 g/mol, XLogP of 0.66, 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 is sourced from PubChem (CID 154662180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).