2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid

C11H21N3O2S — CID 154662191

IUPAC2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid
SMILESCCCCC(N)(C(=O)O)C(S)C1(CCC)N=N1
InChIInChI=1S/C11H21N3O2S/c1-3-5-7-10(12,9(15)16)8(17)11(6-4-2)13-14-11/h8,17H,3-7,12H2,1-2H3,(H,15,16)
InChIKeyPQFJDLONONNCCR-UHFFFAOYSA-N
MW259.37 g/mol
LogP2.22
Rot. Bonds8

About 2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid

2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid (PubChem CID 154662191) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid
PubChem CID154662191
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid
SMILESCCCCC(N)(C(=O)O)C(S)C1(CCC)N=N1
InChIInChI=1S/C11H21N3O2S/c1-3-5-7-10(12,9(15)16)8(17)11(6-4-2)13-14-11/h8,17H,3-7,12H2,1-2H3,(H,15,16)
InChIKeyPQFJDLONONNCCR-UHFFFAOYSA-N
XLogP2.22
TPSA88.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.22
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-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid?
The IUPAC name of 2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid (CID 154662191) is 2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid.
What is the SMILES notation for 2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid?
The canonical SMILES for 2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid is CCCCC(N)(C(=O)O)C(S)C1(CCC)N=N1.
What is the InChIKey of 2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid?
The InChIKey is PQFJDLONONNCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-3-5-7-10(12,9(15)16)8(17)11(6-4-2)13-14-11/h8,17H,3-7,12H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid?
2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid has a molecular weight of 259.37 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(3-propyldiazirin-3-yl)-sulfanylmethyl]hexanoic acid is sourced from PubChem (CID 154662191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).