(2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid

C13H21N3O5S2 — CID 91170133

IUPAC(2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid
SMILESN[C@@H](CSOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
InChIInChI=1S/C13H21N3O5S2/c14-7(12(18)19)5-23-21-10(17)4-2-1-3-9-11-8(6-22-9)15-13(20)16-11/h7-9,11H,1-6,14H2,(H,18,19)(H2,15,16,20)/t7-,8-,9-,11-/m0/s1
InChIKeyZXZJSQPCRUFORC-KBIXCLLPSA-N
MW363.46 g/mol
LogP0.32
Rot. Bonds9

About (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid

(2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid (PubChem CID 91170133) has the molecular formula C13H21N3O5S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid
PubChem CID91170133
Molecular FormulaC13H21N3O5S2
Molecular Weight363.46 g/mol
Exact Mass363.09
IUPAC Name(2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid
SMILESN[C@@H](CSOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
InChIInChI=1S/C13H21N3O5S2/c14-7(12(18)19)5-23-21-10(17)4-2-1-3-9-11-8(6-22-9)15-13(20)16-11/h7-9,11H,1-6,14H2,(H,18,19)(H2,15,16,20)/t7-,8-,9-,11-/m0/s1
InChIKeyZXZJSQPCRUFORC-KBIXCLLPSA-N
XLogP0.32
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid with MolForge

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Related Compounds

(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;2,6-diaminohexanoic acid
CID 87574909
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-[(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
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
tritylsulfanyl 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 140802201
S-amino 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanethioate
CID 118335150
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid?
The IUPAC name of (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid (CID 91170133) is (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid.
What is the SMILES notation for (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid?
The canonical SMILES for (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid is N[C@@H](CSOC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O.
What is the InChIKey of (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid?
The InChIKey is ZXZJSQPCRUFORC-KBIXCLLPSA-N. The full InChI is InChI=1S/C13H21N3O5S2/c14-7(12(18)19)5-23-21-10(17)4-2-1-3-9-11-8(6-22-9)15-13(20)16-11/h7-9,11H,1-6,14H2,(H,18,19)(H2,15,16,20)/t7-,8-,9-,11-/m0/s1.
What are the key properties of (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid?
(2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid has a molecular weight of 363.46 g/mol, XLogP of 0.32, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxysulfanyl]-2-aminopropanoic acid is sourced from PubChem (CID 91170133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).