(2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid

C11H15NO4S — CID 167932492

IUPAC(2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid
SMILESO=C(N[C@@H]1CS[C@H](C(=O)O)C1)C1[C@H]2COC[C@@H]12
InChIInChI=1S/C11H15NO4S/c13-10(9-6-2-16-3-7(6)9)12-5-1-8(11(14)15)17-4-5/h5-9H,1-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,8-,9?/m0/s1
InChIKeyQITOUIHLCUWFOD-FHDFAIOZSA-N
MW257.31 g/mol
LogP-0.05
Rot. Bonds3

About (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid

(2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid (PubChem CID 167932492) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid
PubChem CID167932492
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid
SMILESO=C(N[C@@H]1CS[C@H](C(=O)O)C1)C1[C@H]2COC[C@@H]12
InChIInChI=1S/C11H15NO4S/c13-10(9-6-2-16-3-7(6)9)12-5-1-8(11(14)15)17-4-5/h5-9H,1-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,8-,9?/m0/s1
InChIKeyQITOUIHLCUWFOD-FHDFAIOZSA-N
XLogP-0.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S)-4-[[(1R,5S)-6,6-difluorobicyclo[3.1.0]hexane-3-carbonyl]amino]thiolane-2-carboxylic acid
CID 154870787
(1S,5R)-N-methyl-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 67591291
(2S,4S)-4-[[4-(pyrrolidin-1-ylmethyl)benzoyl]amino]thiolane-2-carboxylic acid
CID 166284837
N-(oxetan-3-yl)adamantane-2-carboxamide
CID 81096479
(2R,4R)-4-aminothiolane-2-carboxylic acid
CID 96636367
3-(oxetan-3-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550927
(3R,5R)-5-hydroxyoxane-3-carboxylic acid
CID 68653499
(3S,5S)-5-hydroxyoxane-3-carboxylic acid
CID 68653500
N-[1-(chloromethyl)cyclobutyl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 131182239
3-(oxan-4-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43609906
3-methyl-N-(oxetan-3-yl)cyclobutane-1-carboxamide
CID 164660348
(1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11919471

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid (CID 167932492) is (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid is O=C(N[C@@H]1CS[C@H](C(=O)O)C1)C1[C@H]2COC[C@@H]12.
What is the InChIKey of (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid?
The InChIKey is QITOUIHLCUWFOD-FHDFAIOZSA-N. The full InChI is InChI=1S/C11H15NO4S/c13-10(9-6-2-16-3-7(6)9)12-5-1-8(11(14)15)17-4-5/h5-9H,1-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,8-,9?/m0/s1.
What are the key properties of (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid?
(2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]amino]thiolane-2-carboxylic acid is sourced from PubChem (CID 167932492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).