5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid

C16H29N3O5S — CID 141242953

IUPAC5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)O.O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C10H16N2O3S.C6H13NO2/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-4(2)3-5(7)6(8)9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);4-5H,3,7H2,1-2H3,(H,8,9)/t6-,7-,9-;/m1./s1
InChIKeyIIZIJYABWUVCLO-JJVRHELESA-N
MW375.49 g/mol
LogP1.24
Rot. Bonds8

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

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid (PubChem CID 141242953) has the molecular formula C16H29N3O5S and a molecular weight of 375.49 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid
PubChem CID141242953
Molecular FormulaC16H29N3O5S
Molecular Weight375.49 g/mol
Exact Mass375.18
IUPAC Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)O.O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIInChI=1S/C10H16N2O3S.C6H13NO2/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-4(2)3-5(7)6(8)9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);4-5H,3,7H2,1-2H3,(H,8,9)/t6-,7-,9-;/m1./s1
InChIKeyIIZIJYABWUVCLO-JJVRHELESA-N
XLogP1.24
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid
CID 87574909
bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide
CID 175749247
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 157320363
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-aminoacetic acid
CID 135305544
(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid
CID 22826394
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;piperazine
CID 88707271
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-methylprop-2-enamide
CID 87539040
(2R)-4-methyl-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentanoic acid
CID 119364194
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-iodoacetamide
CID 87060286
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid)
CID 20611024

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid?
The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid (CID 141242953) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid.
What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid?
The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid is CC(C)CC(N)C(=O)O.O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.
What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid?
The InChIKey is IIZIJYABWUVCLO-JJVRHELESA-N. The full InChI is InChI=1S/C10H16N2O3S.C6H13NO2/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-4(2)3-5(7)6(8)9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);4-5H,3,7H2,1-2H3,(H,8,9)/t6-,7-,9-;/m1./s1.
What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid?
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid has a molecular weight of 375.49 g/mol, XLogP of 1.24, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-amino-4-methylpentanoic acid is sourced from PubChem (CID 141242953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).