methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate

C16H20N2O6S — CID 9290754

IUPACmethyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H20N2O6S/c1-10(2)8-12(16(21)24-3)17-14(19)9-18-15(20)11-6-4-5-7-13(11)25(18,22)23/h4-7,10,12H,8-9H2,1-3H3,(H,17,19)/t12-/m1/s1
InChIKeyLADHIVIYJFUKDD-GFCCVEGCSA-N
MW368.41 g/mol
LogP0.54
Rot. Bonds6

About methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate

methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate (PubChem CID 9290754) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
PubChem CID9290754
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Namemethyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H20N2O6S/c1-10(2)8-12(16(21)24-3)17-14(19)9-18-15(20)11-6-4-5-7-13(11)25(18,22)23/h4-7,10,12H,8-9H2,1-3H3,(H,17,19)/t12-/m1/s1
InChIKeyLADHIVIYJFUKDD-GFCCVEGCSA-N
XLogP0.54
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate with MolForge

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Related Compounds

methyl 2-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]oxypropanoate
CID 16617460
3-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoic acid
CID 4905307
N-[(1R)-1-cyclopropylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 9290775
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 94020028
methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 6501514
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 40701171
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
3-[2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanoylamino]propanoic acid
CID 4904641
N-(3-methoxypropyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 3153885
N-[(2S)-2-phenylpropyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 8708927

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate (CID 9290754) is methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate?
The InChIKey is LADHIVIYJFUKDD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-10(2)8-12(16(21)24-3)17-14(19)9-18-15(20)11-6-4-5-7-13(11)25(18,22)23/h4-7,10,12H,8-9H2,1-3H3,(H,17,19)/t12-/m1/s1.
What are the key properties of methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate?
methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate has a molecular weight of 368.41 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methyl-2-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]pentanoate is sourced from PubChem (CID 9290754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).