(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

C19H27NO5S — CID 7909523

IUPAC(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C19H27NO5S/c1-19(2,3)16(21)12-25-18(23)15(10-11-26-4)20-17(22)13-24-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,20,22)/t15-/m0/s1
InChIKeyIPHJHTKPHNYGHE-HNNXBMFYSA-N
MW381.49 g/mol
LogP2.46
Rot. Bonds10

About (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate

(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 7909523) has the molecular formula C19H27NO5S and a molecular weight of 381.49 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID7909523
Molecular FormulaC19H27NO5S
Molecular Weight381.49 g/mol
Exact Mass381.16
IUPAC Name(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C19H27NO5S/c1-19(2,3)16(21)12-25-18(23)15(10-11-26-4)20-17(22)13-24-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,20,22)/t15-/m0/s1
InChIKeyIPHJHTKPHNYGHE-HNNXBMFYSA-N
XLogP2.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate with MolForge

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 40674043
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423
(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570446
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
(4-acetylphenyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8763742
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
(3,3-dimethyl-2-oxobutyl) 2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 3953541
(3,3-dimethyl-2-oxobutyl) (2R)-2-[(4-tert-butylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 2106844
(2-bromo-4-fluorophenyl)methyl 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 16599824
N-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 7909523) is (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is IPHJHTKPHNYGHE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27NO5S/c1-19(2,3)16(21)12-25-18(23)15(10-11-26-4)20-17(22)13-24-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,20,22)/t15-/m0/s1.
What are the key properties of (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate?
(3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 381.49 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 7909523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).