2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid

C8H13NO3S — CID 105455491

IUPAC2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid
SMILESNC(CC(=O)C1CCSC1)C(=O)O
InChIInChI=1S/C8H13NO3S/c9-6(8(11)12)3-7(10)5-1-2-13-4-5/h5-6H,1-4,9H2,(H,11,12)
InChIKeyDMDCAYRJNAXVKE-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.11
Rot. Bonds4

About 2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid

2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid (PubChem CID 105455491) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid
PubChem CID105455491
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid
SMILESNC(CC(=O)C1CCSC1)C(=O)O
InChIInChI=1S/C8H13NO3S/c9-6(8(11)12)3-7(10)5-1-2-13-4-5/h5-6H,1-4,9H2,(H,11,12)
InChIKeyDMDCAYRJNAXVKE-UHFFFAOYSA-N
XLogP0.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(thiolan-3-yl)propan-1-one
CID 82652170
2-amino-4-oxo-4-pyrrolidin-3-ylbutanoic acid
CID 105442035
3-methyl-1-(thian-4-yl)butan-1-one
CID 82405633
3-amino-4-oxo-4-(thiolan-3-ylamino)butanoic acid
CID 103063031
amino thiolane-3-carboxylate
CID 45084703
1-(thiolan-3-yl)hex-5-en-1-one
CID 105104192
N-(2-amino-3-hydroxybutyl)thiolane-3-carboxamide
CID 64542327
3-amino-1,3-dicyclopropylpropan-1-one
CID 116608894
2-(2,2-difluorocyclopentyl)-1-(thiolan-3-yl)ethanone
CID 131204231
2-(4-ethylphenyl)-1-(thiolan-3-yl)ethanone
CID 105081689
N-(2-methylpropyl)thiolane-3-carboxamide
CID 64592330
2-aminobutanedioic acid;selane
CID 174828111

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid?
The IUPAC name of 2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid (CID 105455491) is 2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid is NC(CC(=O)C1CCSC1)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid?
The InChIKey is DMDCAYRJNAXVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c9-6(8(11)12)3-7(10)5-1-2-13-4-5/h5-6H,1-4,9H2,(H,11,12).
What are the key properties of 2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid?
2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid has a molecular weight of 203.26 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-(thiolan-3-yl)butanoic acid is sourced from PubChem (CID 105455491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).