3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid

C18H22N2O5S — CID 167873604

IUPAC3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCSCCC(C(=O)NCC(C)(C)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5S/c1-18(2,17(24)25)10-19-14(21)13(8-9-26-3)20-15(22)11-6-4-5-7-12(11)16(20)23/h4-7,13H,8-10H2,1-3H3,(H,19,21)(H,24,25)
InChIKeySCBFQJAGVRNTQJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.63
Rot. Bonds8

About 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 167873604) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID167873604
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCSCCC(C(=O)NCC(C)(C)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5S/c1-18(2,17(24)25)10-19-14(21)13(8-9-26-3)20-15(22)11-6-4-5-7-12(11)16(20)23/h4-7,13H,8-10H2,1-3H3,(H,19,21)(H,24,25)
InChIKeySCBFQJAGVRNTQJ-UHFFFAOYSA-N
XLogP1.63
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
2-(1,3-dioxoisoindol-2-yl)-N-(5-hydroxypentyl)-4-methylsulfanylbutanamide
CID 110839282
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945542
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(2R)-pentan-2-yl]butanamide
CID 26734028
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
4-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 41094793
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid (CID 167873604) is 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid is CSCCC(C(=O)NCC(C)(C)C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is SCBFQJAGVRNTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-18(2,17(24)25)10-19-14(21)13(8-9-26-3)20-15(22)11-6-4-5-7-12(11)16(20)23/h4-7,13H,8-10H2,1-3H3,(H,19,21)(H,24,25).
What are the key properties of 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 378.45 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 167873604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).