[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate

C19H18Cl2N2O4 — CID 9363834

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C19H18Cl2N2O4/c1-11-4-3-5-13(8-11)19(26)22-10-17(24)27-12(2)18(25)23-16-9-14(20)6-7-15(16)21/h3-9,12H,10H2,1-2H3,(H,22,26)(H,23,25)/t12-/m0/s1
InChIKeyCIQMPKBAWYNGLU-LBPRGKRZSA-N
MW409.27 g/mol
LogP3.60
Rot. Bonds6

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 9363834) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
PubChem CID9363834
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C19H18Cl2N2O4/c1-11-4-3-5-13(8-11)19(26)22-10-17(24)27-12(2)18(25)23-16-9-14(20)6-7-15(16)21/h3-9,12H,10H2,1-2H3,(H,22,26)(H,23,25)/t12-/m0/s1
InChIKeyCIQMPKBAWYNGLU-LBPRGKRZSA-N
XLogP3.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 42968944
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363647
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 26478633
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(2-methylbenzoyl)amino]acetate
CID 18208940
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363857
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363899
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 7879875
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363856
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55320583
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363910
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylbenzoyl)amino]acetate
CID 42968661
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363900

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate (CID 9363834) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is CIQMPKBAWYNGLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4/c1-11-4-3-5-13(8-11)19(26)22-10-17(24)27-12(2)18(25)23-16-9-14(20)6-7-15(16)21/h3-9,12H,10H2,1-2H3,(H,22,26)(H,23,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 409.27 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 9363834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).