(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate

C7H13NO4S — CID 6578558

IUPAC(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
SMILESC[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-5(7(9)10)8-6-2-3-13(11,12)4-6/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyRIBCAVCPRSRWDL-WDSKDSINSA-N
MW207.25 g/mol
LogP-3.12
Rot. Bonds3

About (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate

(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate (PubChem CID 6578558) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
PubChem CID6578558
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate
SMILESC[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-]
InChIInChI=1S/C7H13NO4S/c1-5(7(9)10)8-6-2-3-13(11,12)4-6/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyRIBCAVCPRSRWDL-WDSKDSINSA-N
XLogP-3.12
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-3.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate?
The IUPAC name of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate (CID 6578558) is (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate.
What is the SMILES notation for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate?
The canonical SMILES for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate is C[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate?
The InChIKey is RIBCAVCPRSRWDL-WDSKDSINSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-5(7(9)10)8-6-2-3-13(11,12)4-6/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate?
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate has a molecular weight of 207.25 g/mol, XLogP of -3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propanoate is sourced from PubChem (CID 6578558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).