2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid

C14H21N3O3S2 — CID 174403595

IUPAC2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid
SMILESNC(Cc1cnc[nH]1)(C(=O)O)C(=O)CCCCC1CCSS1
InChIInChI=1S/C14H21N3O3S2/c15-14(13(19)20,7-10-8-16-9-17-10)12(18)4-2-1-3-11-5-6-21-22-11/h8-9,11H,1-7,15H2,(H,16,17)(H,19,20)
InChIKeyXDXFUMMMLXZOHM-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.02
Rot. Bonds9

About 2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid

2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid (PubChem CID 174403595) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid.

Molecular Properties

Compound Name2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid
PubChem CID174403595
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC Name2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid
SMILESNC(Cc1cnc[nH]1)(C(=O)O)C(=O)CCCCC1CCSS1
InChIInChI=1S/C14H21N3O3S2/c15-14(13(19)20,7-10-8-16-9-17-10)12(18)4-2-1-3-11-5-6-21-22-11/h8-9,11H,1-7,15H2,(H,16,17)(H,19,20)
InChIKeyXDXFUMMMLXZOHM-UHFFFAOYSA-N
XLogP2.02
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid?
The IUPAC name of 2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid (CID 174403595) is 2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid.
What is the SMILES notation for 2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid?
The canonical SMILES for 2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid is NC(Cc1cnc[nH]1)(C(=O)O)C(=O)CCCCC1CCSS1.
What is the InChIKey of 2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid?
The InChIKey is XDXFUMMMLXZOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c15-14(13(19)20,7-10-8-16-9-17-10)12(18)4-2-1-3-11-5-6-21-22-11/h8-9,11H,1-7,15H2,(H,16,17)(H,19,20).
What are the key properties of 2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid?
2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid has a molecular weight of 343.47 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(dithiolan-3-yl)-2-(1H-imidazol-5-ylmethyl)-3-oxoheptanoic acid is sourced from PubChem (CID 174403595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).