(2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate

C9H17NO5S — CID 7008791

IUPAC(2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate
SMILESCCC[C@H]([NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]
InChIInChI=1S/C9H17NO5S/c1-2-3-6(9(12)13)10-7-4-16(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7+,8-/m0/s1
InChIKeyCMTXAJGYUSTKLY-RNJXMRFFSA-N
MW251.30 g/mol
LogP-3.37
Rot. Bonds5

About (2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate

(2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate (PubChem CID 7008791) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is (2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate.

Molecular Properties

Compound Name(2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate
PubChem CID7008791
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name(2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate
SMILESCCC[C@H]([NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]
InChIInChI=1S/C9H17NO5S/c1-2-3-6(9(12)13)10-7-4-16(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7+,8-/m0/s1
InChIKeyCMTXAJGYUSTKLY-RNJXMRFFSA-N
XLogP-3.37
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-3.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate?
The IUPAC name of (2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate (CID 7008791) is (2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate.
What is the SMILES notation for (2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate?
The canonical SMILES for (2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate is CCC[C@H]([NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate?
The InChIKey is CMTXAJGYUSTKLY-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-2-3-6(9(12)13)10-7-4-16(14,15)5-8(7)11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7+,8-/m0/s1.
What are the key properties of (2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate?
(2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate has a molecular weight of 251.30 g/mol, XLogP of -3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azaniumyl]pentanoate is sourced from PubChem (CID 7008791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).