(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

C11H19NO5S2 — CID 61153148

IUPAC(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO5S2/c1-18-4-2-9(11(14)15)12-10(13)6-8-3-5-19(16,17)7-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t8?,9-/m0/s1
InChIKeyMCFIUWUOUIQIOR-GKAPJAKFSA-N
MW309.41 g/mol
LogP0.13
Rot. Bonds7

About (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61153148) has the molecular formula C11H19NO5S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61153148
Molecular FormulaC11H19NO5S2
Molecular Weight309.41 g/mol
Exact Mass309.07
IUPAC Name(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO5S2/c1-18-4-2-9(11(14)15)12-10(13)6-8-3-5-19(16,17)7-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t8?,9-/m0/s1
InChIKeyMCFIUWUOUIQIOR-GKAPJAKFSA-N
XLogP0.13
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methoxybutanoic acid
CID 62479316
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 21179606
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 21179604
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-5-methoxypentanoic acid
CID 81076824
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375
(2S)-2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 79607868
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 7175724
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61205415
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43649140
(2S)-4-methylsulfanyl-2-[[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]amino]butanoic acid
CID 126442054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 61153148) is (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MCFIUWUOUIQIOR-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H19NO5S2/c1-18-4-2-9(11(14)15)12-10(13)6-8-3-5-19(16,17)7-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 309.41 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61153148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).