(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C18H23Cl2NO4S — CID 7982790

IUPAC(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C18H23Cl2NO4S/c1-18(2,3)15(22)10-25-17(24)14(7-8-26-4)21-16(23)12-6-5-11(19)9-13(12)20/h5-6,9,14H,7-8,10H2,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyCXJODSOITRHIIA-AWEZNQCLSA-N
MW420.36 g/mol
LogP4.00
Rot. Bonds8

About (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7982790) has the molecular formula C18H23Cl2NO4S and a molecular weight of 420.36 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7982790
Molecular FormulaC18H23Cl2NO4S
Molecular Weight420.36 g/mol
Exact Mass419.07
IUPAC Name(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C18H23Cl2NO4S/c1-18(2,3)15(22)10-25-17(24)14(7-8-26-4)21-16(23)12-6-5-11(19)9-13(12)20/h5-6,9,14H,7-8,10H2,1-4H3,(H,21,23)/t14-/m0/s1
InChIKeyCXJODSOITRHIIA-AWEZNQCLSA-N
XLogP4.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324669
(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-(3-ethylanilino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324291
(2,3-difluorophenyl)methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55443592
[3-(trifluoromethyl)phenyl]methyl 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324424
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324394
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2097174

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 7982790) is (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is CXJODSOITRHIIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23Cl2NO4S/c1-18(2,3)15(22)10-25-17(24)14(7-8-26-4)21-16(23)12-6-5-11(19)9-13(12)20/h5-6,9,14H,7-8,10H2,1-4H3,(H,21,23)/t14-/m0/s1.
What are the key properties of (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 420.36 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7982790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).