[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C15H19Cl2N3O4S — CID 8579696

IUPAC[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2N3O4S/c1-8(13(21)19-11-4-3-9(16)7-10(11)17)24-14(22)12(5-6-25-2)20-15(18)23/h3-4,7-8,12H,5-6H2,1-2H3,(H,19,21)(H3,18,20,23)/t8-,12-/m1/s1
InChIKeyGBKGOCIXCQENRU-PRHODGIISA-N
MW408.31 g/mol
LogP2.65
Rot. Bonds8

About [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8579696) has the molecular formula C15H19Cl2N3O4S and a molecular weight of 408.31 g/mol. Its IUPAC name is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8579696
Molecular FormulaC15H19Cl2N3O4S
Molecular Weight408.31 g/mol
Exact Mass407.05
IUPAC Name[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2N3O4S/c1-8(13(21)19-11-4-3-9(16)7-10(11)17)24-14(22)12(5-6-25-2)20-15(18)23/h3-4,7-8,12H,5-6H2,1-2H3,(H,19,21)(H3,18,20,23)/t8-,12-/m1/s1
InChIKeyGBKGOCIXCQENRU-PRHODGIISA-N
XLogP2.65
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579693
2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 51072518
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 16543403
(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324537
2-(carbamoylamino)-N-[1-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 78772972
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3994414
(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 2161581
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55494786
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420256
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8579696) is [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@@H](NC(N)=O)C(=O)O[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is GBKGOCIXCQENRU-PRHODGIISA-N. The full InChI is InChI=1S/C15H19Cl2N3O4S/c1-8(13(21)19-11-4-3-9(16)7-10(11)17)24-14(22)12(5-6-25-2)20-15(18)23/h3-4,7-8,12H,5-6H2,1-2H3,(H,19,21)(H3,18,20,23)/t8-,12-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 408.31 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8579696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).