(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C11H20N2O5S2 — CID 104910234

IUPAC(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-19-4-2-9(10(14)15)13-11(16)12-6-8-3-5-20(17,18)7-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t8?,9-/m1/s1
InChIKeyZUDPPETWXUUGHW-YGPZHTELSA-N
MW324.42 g/mol
LogP-0.07
Rot. Bonds7

About (2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910234) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910234
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H20N2O5S2/c1-19-4-2-9(10(14)15)13-11(16)12-6-8-3-5-20(17,18)7-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t8?,9-/m1/s1
InChIKeyZUDPPETWXUUGHW-YGPZHTELSA-N
XLogP-0.07
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61153148
(2R)-2-[(4-methylcyclohexyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910301
4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62131450
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4-methylsulfanylbutanoic acid
CID 7175724
(2R)-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910338
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61205415
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
(2S)-2-(2-cyclopentylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61205924
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104909955
4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 54940444
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97096207

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910234) is (2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NCC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZUDPPETWXUUGHW-YGPZHTELSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-19-4-2-9(10(14)15)13-11(16)12-6-8-3-5-20(17,18)7-8/h8-9H,2-7H2,1H3,(H,14,15)(H2,12,13,16)/t8?,9-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 324.42 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).