(3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C11H18N2O3S — CID 143249458

IUPAC(3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESNCCC[C@H]1CC[C@H]2SC[C@H](C(=O)O)N2C1=O
InChIInChI=1S/C11H18N2O3S/c12-5-1-2-7-3-4-9-13(10(7)14)8(6-17-9)11(15)16/h7-9H,1-6,12H2,(H,15,16)/t7-,8+,9+/m0/s1
InChIKeyIPHOODNKTBSRAN-DJLDLDEBSA-N
MW258.34 g/mol
LogP0.49
Rot. Bonds4

About (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 143249458) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID143249458
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name(3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESNCCC[C@H]1CC[C@H]2SC[C@H](C(=O)O)N2C1=O
InChIInChI=1S/C11H18N2O3S/c12-5-1-2-7-3-4-9-13(10(7)14)8(6-17-9)11(15)16/h7-9H,1-6,12H2,(H,15,16)/t7-,8+,9+/m0/s1
InChIKeyIPHOODNKTBSRAN-DJLDLDEBSA-N
XLogP0.49
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid with MolForge

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Related Compounds

(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 99943676
(3R,6S)-6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 173252066
ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 54552301
6-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-oxo-3,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 71317350
[(6S)-3-azanidylcarbonyl-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]azanide;tungsten;yttrium
CID 58176091
3-(6-amino-4,4-dimethylhexanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 65291778
(6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 88848079
7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 71016765
(3R,9aR)-6-[[(1S)-1-carboxy-3-phenylpropyl]amino]-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
CID 101076145
3-[2-(1-aminocyclobutyl)acetyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 79853620
(2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 102211620
(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbaldehyde
CID 59925720

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 143249458) is (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is NCCC[C@H]1CC[C@H]2SC[C@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is IPHOODNKTBSRAN-DJLDLDEBSA-N. The full InChI is InChI=1S/C11H18N2O3S/c12-5-1-2-7-3-4-9-13(10(7)14)8(6-17-9)11(15)16/h7-9H,1-6,12H2,(H,15,16)/t7-,8+,9+/m0/s1.
What are the key properties of (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 143249458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).