(3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid

C12H19NO4S — CID 124517285

IUPAC(3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid
SMILESO=C(C[C@@H]1CCCCO1)N[C@]1(C(=O)O)CCSC1
InChIInChI=1S/C12H19NO4S/c14-10(7-9-3-1-2-5-17-9)13-12(11(15)16)4-6-18-8-12/h9H,1-8H2,(H,13,14)(H,15,16)/t9-,12+/m0/s1
InChIKeyFKJDXLGSRIJXBL-JOYOIKCWSA-N
MW273.35 g/mol
LogP1.02
Rot. Bonds4

About (3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid

(3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid (PubChem CID 124517285) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is (3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid
PubChem CID124517285
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name(3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid
SMILESO=C(C[C@@H]1CCCCO1)N[C@]1(C(=O)O)CCSC1
InChIInChI=1S/C12H19NO4S/c14-10(7-9-3-1-2-5-17-9)13-12(11(15)16)4-6-18-8-12/h9H,1-8H2,(H,13,14)(H,15,16)/t9-,12+/m0/s1
InChIKeyFKJDXLGSRIJXBL-JOYOIKCWSA-N
XLogP1.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(oxan-2-yl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158596
3-methyl-1-[[2-(oxolan-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 65157180
1-(oxan-2-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81162688
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
4-methyl-1-[[[2-(oxan-2-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115440948
N-(1-carbamothioyl-4-methylcyclohexyl)-2-(oxolan-2-yl)acetamide
CID 65156767
1-[(2-morpholin-2-ylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66426381
4-[(2-cyclobutylacetyl)amino]oxane-4-carboxylic acid
CID 103162101
N-[1-(bromomethyl)cyclohexyl]-2-(oxolan-2-yl)acetamide
CID 114314002
1-[2-(oxolan-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 81167545
N-(2-amino-2-ethylbutyl)-2-(oxan-2-yl)acetamide
CID 81483834
1-[(2-cyclopentylacetyl)amino]cyclopentane-1-carboxylic acid
CID 60748185

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid (CID 124517285) is (3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid is O=C(C[C@@H]1CCCCO1)N[C@]1(C(=O)O)CCSC1.
What is the InChIKey of (3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid?
The InChIKey is FKJDXLGSRIJXBL-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H19NO4S/c14-10(7-9-3-1-2-5-17-9)13-12(11(15)16)4-6-18-8-12/h9H,1-8H2,(H,13,14)(H,15,16)/t9-,12+/m0/s1.
What are the key properties of (3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid?
(3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid has a molecular weight of 273.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(2S)-oxan-2-yl]acetyl]amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 124517285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).