(2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate

C9H17NO4S2 — CID 7032652

IUPAC(2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-]
InChIInChI=1S/C9H17NO4S2/c1-15-4-2-8(9(11)12)10-7-3-5-16(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyVLAATOYJQDWNBL-HTQZYQBOSA-N
MW267.37 g/mol
LogP-2.39
Rot. Bonds6

About (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate

(2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate (PubChem CID 7032652) has the molecular formula C9H17NO4S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate
PubChem CID7032652
Molecular FormulaC9H17NO4S2
Molecular Weight267.37 g/mol
Exact Mass267.06
IUPAC Name(2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-]
InChIInChI=1S/C9H17NO4S2/c1-15-4-2-8(9(11)12)10-7-3-5-16(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyVLAATOYJQDWNBL-HTQZYQBOSA-N
XLogP-2.39
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

1-carboxypentyl-(1,1-dioxothiolan-3-yl)azanium
CID 3547441
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 7175724
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylsulfanylbutanamide
CID 104907675
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61205415
CID 172908207
CID 172908207
2-amino-4-methylsulfanylbutanoate;hydron
CID 135373086
disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
tris(2-amino-4-methylsulfanylbutanoate);chromium(3+)
CID 71661183
(2R)-2-amino-N-(1,1-dioxothian-4-yl)-4-methylsulfanylbutanamide
CID 104907039
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
2-(1,1-dioxothiolan-3-yl)propanoate
CID 57370501

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate?
The IUPAC name of (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate (CID 7032652) is (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate?
The canonical SMILES for (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate is CSCC[C@@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate?
The InChIKey is VLAATOYJQDWNBL-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17NO4S2/c1-15-4-2-8(9(11)12)10-7-3-5-16(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m1/s1.
What are the key properties of (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate?
(2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate has a molecular weight of 267.37 g/mol, XLogP of -2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7032652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).