(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C21H22Cl2N2O4S — CID 55324537

IUPAC(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C21H22Cl2N2O4S/c1-13(19(26)24-15-6-4-3-5-7-15)29-21(28)18(10-11-30-2)25-20(27)16-9-8-14(22)12-17(16)23/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyWXLFJKRYCAFTGA-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.42
Rot. Bonds9

About (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 55324537) has the molecular formula C21H22Cl2N2O4S and a molecular weight of 469.39 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID55324537
Molecular FormulaC21H22Cl2N2O4S
Molecular Weight469.39 g/mol
Exact Mass468.07
IUPAC Name(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)Nc1ccccc1
InChIInChI=1S/C21H22Cl2N2O4S/c1-13(19(26)24-15-6-4-3-5-7-15)29-21(28)18(10-11-30-2)25-20(27)16-9-8-14(22)12-17(16)23/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyWXLFJKRYCAFTGA-UHFFFAOYSA-N
XLogP4.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 16543403
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 24980200
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420256
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55494786
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579693
2,4-dichloro-N-[4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 55415925
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579696
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-benzamido-4-methylsulfanylbutanoate
CID 3324397
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347321

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 55324537) is (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is WXLFJKRYCAFTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4S/c1-13(19(26)24-15-6-4-3-5-7-15)29-21(28)18(10-11-30-2)25-20(27)16-9-8-14(22)12-17(16)23/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 469.39 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 55324537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).