5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

C13H21N3O4S2 — CID 18653608

IUPAC5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESN[C@@H](CS)C(=O)N1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21
InChIInChI=1S/C13H21N3O4S2/c14-7(5-21)12(19)16-11-8(15-13(16)20)6-22-9(11)3-1-2-4-10(17)18/h7-9,11,21H,1-6,14H2,(H,15,20)(H,17,18)/t7-,8-,9-,11-/m0/s1
InChIKeyQZXSSSUTKCWGMQ-KBIXCLLPSA-N
MW347.46 g/mol
LogP0.29
Rot. Bonds7

About 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (PubChem CID 18653608) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
PubChem CID18653608
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESN[C@@H](CS)C(=O)N1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21
InChIInChI=1S/C13H21N3O4S2/c14-7(5-21)12(19)16-11-8(15-13(16)20)6-22-9(11)3-1-2-4-10(17)18/h7-9,11,21H,1-6,14H2,(H,15,20)(H,17,18)/t7-,8-,9-,11-/m0/s1
InChIKeyQZXSSSUTKCWGMQ-KBIXCLLPSA-N
XLogP0.29
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (CID 18653608) is 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is N[C@@H](CS)C(=O)N1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21.
What is the InChIKey of 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The InChIKey is QZXSSSUTKCWGMQ-KBIXCLLPSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c14-7(5-21)12(19)16-11-8(15-13(16)20)6-22-9(11)3-1-2-4-10(17)18/h7-9,11,21H,1-6,14H2,(H,15,20)(H,17,18)/t7-,8-,9-,11-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid has a molecular weight of 347.46 g/mol, XLogP of 0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-3-[(2R)-2-amino-3-sulfanylpropanoyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is sourced from PubChem (CID 18653608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).