S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate

C13H22N4O2S — CID 158393776

IUPACS-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate
SMILESCn1cncc1C[C@H](CC(=O)CCN)C(=O)SCCN
InChIInChI=1S/C13H22N4O2S/c1-17-9-16-8-11(17)6-10(7-12(18)2-3-14)13(19)20-5-4-15/h8-10H,2-7,14-15H2,1H3/t10-/m1/s1
InChIKeyGXHGYCCOBJDMPS-SNVBAGLBSA-N
MW298.41 g/mol
LogP0.11
Rot. Bonds9

About S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate

S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate (PubChem CID 158393776) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate.

Molecular Properties

Compound NameS-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate
PubChem CID158393776
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameS-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate
SMILESCn1cncc1C[C@H](CC(=O)CCN)C(=O)SCCN
InChIInChI=1S/C13H22N4O2S/c1-17-9-16-8-11(17)6-10(7-12(18)2-3-14)13(19)20-5-4-15/h8-10H,2-7,14-15H2,1H3/t10-/m1/s1
InChIKeyGXHGYCCOBJDMPS-SNVBAGLBSA-N
XLogP0.11
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Sdz ens 163
CID 189509
3-Ethyl-4-(3-methyl-3H-imidazol-4-ylmethyl)-dihydro-thiophen-2-one
CID 14211049
Thiopilocarpine phosphate
CID 189508
3-Ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
CID 14211048
1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone
CID 134937859
(3S)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
CID 10130733
4-[(3-Methylimidazol-4-yl)methyl]thiolan-2-one
CID 14211053
3-Ethyl-3-methyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
CID 14211054
CID 58544804
CID 58544804
N-(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)-5-(1H-imidazol-5-ylmethyl)-2-(2-methylpropyl)-4,7-dioxooctanamide
CID 58544852
(3R,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one;phosphoric acid
CID 70356679
(3R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one
CID 70356681

Frequently Asked Questions

What is the IUPAC name of S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate?
The IUPAC name of S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate (CID 158393776) is S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate.
What is the SMILES notation for S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate?
The canonical SMILES for S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate is Cn1cncc1C[C@H](CC(=O)CCN)C(=O)SCCN.
What is the InChIKey of S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate?
The InChIKey is GXHGYCCOBJDMPS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-17-9-16-8-11(17)6-10(7-12(18)2-3-14)13(19)20-5-4-15/h8-10H,2-7,14-15H2,1H3/t10-/m1/s1.
What are the key properties of S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate?
S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate has a molecular weight of 298.41 g/mol, XLogP of 0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) (2R)-6-amino-2-[(3-methylimidazol-4-yl)methyl]-4-oxohexanethioate is sourced from PubChem (CID 158393776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).