(2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid

C9H15NO4S — CID 7047610

IUPAC(2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](N[C@H]1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyXKRRWBGVNOXMOZ-JGVFFNPUSA-N
MW233.29 g/mol
LogP-0.00
Rot. Bonds4

About (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid

(2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid (PubChem CID 7047610) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid
PubChem CID7047610
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](N[C@H]1C=CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyXKRRWBGVNOXMOZ-JGVFFNPUSA-N
XLogP-0.00
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 60694173
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801707
methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
CID 3359332
2-[[2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetyl]amino]butanedioic acid
CID 21179616
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methylpropane-1-sulfonamide
CID 79588969
(2S)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]azaniumyl]-3-methylbutanoate
CID 7047607
2-(cyclohex-2-en-1-ylamino)-3-methylbutanamide
CID 103914307
N-(3,3-dimethylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60693769
(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
3-methyl-2-(methylamino)butanoic acid
CID 4378
3-methyl-2-[(1-methylcyclopropyl)amino]butanoic acid
CID 103264016
3-methyl-2-[(2,4,4-trimethylcyclopentyl)amino]butanoic acid
CID 106662418

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid (CID 7047610) is (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid is CC(C)[C@@H](N[C@H]1C=CS(=O)(=O)C1)C(=O)O.
What is the InChIKey of (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid?
The InChIKey is XKRRWBGVNOXMOZ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-6(2)8(9(11)12)10-7-3-4-15(13,14)5-7/h3-4,6-8,10H,5H2,1-2H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid?
(2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid has a molecular weight of 233.29 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 7047610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).