(3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

C9H14N2O3S — CID 163466698

IUPAC(3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESN[C@H]1CC(S)C2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C9H14N2O3S/c10-4-3-7(15)5-1-2-6(9(13)14)11(5)8(4)12/h4-7,15H,1-3,10H2,(H,13,14)/t4-,5?,6-,7?/m0/s1
InChIKeyBTFHIZIXWHLSNS-DJOBPOQPSA-N
MW230.29 g/mol
LogP-0.54
Rot. Bonds1

About (3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

(3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (PubChem CID 163466698) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is (3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
PubChem CID163466698
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name(3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESN[C@H]1CC(S)C2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C9H14N2O3S/c10-4-3-7(15)5-1-2-6(9(13)14)11(5)8(4)12/h4-7,15H,1-3,10H2,(H,13,14)/t4-,5?,6-,7?/m0/s1
InChIKeyBTFHIZIXWHLSNS-DJOBPOQPSA-N
XLogP-0.54
TPSA83.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of (3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (CID 163466698) is (3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for (3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for (3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is N[C@H]1CC(S)C2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The InChIKey is BTFHIZIXWHLSNS-DJOBPOQPSA-N. The full InChI is InChI=1S/C9H14N2O3S/c10-4-3-7(15)5-1-2-6(9(13)14)11(5)8(4)12/h4-7,15H,1-3,10H2,(H,13,14)/t4-,5?,6-,7?/m0/s1.
What are the key properties of (3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
(3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid has a molecular weight of 230.29 g/mol, XLogP of -0.54, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-amino-5-oxo-8-sulfanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 163466698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).