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

C10H17N3O3S — CID 95048134

IUPAC5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESNC1=N[C@H]2[C@@H](CCCCC(=O)O)[S@](=O)C[C@H]2N1
InChIInChI=1S/C10H17N3O3S/c11-10-12-6-5-17(16)7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-,17-/m1/s1
InChIKeyYAMSKNCJZZUJME-YPKFCOMPSA-N
MW259.33 g/mol
LogP-0.58
Rot. Bonds5

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

5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (PubChem CID 95048134) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
PubChem CID95048134
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESNC1=N[C@H]2[C@@H](CCCCC(=O)O)[S@](=O)C[C@H]2N1
InChIInChI=1S/C10H17N3O3S/c11-10-12-6-5-17(16)7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-,17-/m1/s1
InChIKeyYAMSKNCJZZUJME-YPKFCOMPSA-N
XLogP-0.58
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid
CID 175095812
6-[5-[(4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoic acid
CID 129149543
5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 121337624
methyl 5-[(3aS,4S,5S,6aR)-2,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 153445017
6-[5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[2-[6-[5-[(3aS,4R)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]hexanamide
CID 137203546
(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
CID 98545037
16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid
CID 67111658
(2S)-6-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-aminohexanoic acid
CID 78321188
6-piperidin-4-ylhexanoic acid;hydrochloride
CID 175496975
5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid;5-[(3S,3aS,6aR)-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophen-3-yl]pentanoic acid;(3aS,4S,6aR)-4-(5-oxohexyl)-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 158553293
3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propanoic acid
CID 137349244

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The IUPAC name of 5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (CID 95048134) is 5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is NC1=N[C@H]2[C@@H](CCCCC(=O)O)[S@](=O)C[C@H]2N1.
What is the InChIKey of 5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The InChIKey is YAMSKNCJZZUJME-YPKFCOMPSA-N. The full InChI is InChI=1S/C10H17N3O3S/c11-10-12-6-5-17(16)7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-,17-/m1/s1.
What are the key properties of 5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid has a molecular weight of 259.33 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,5R,6aS)-2-amino-5-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is sourced from PubChem (CID 95048134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).