[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate

C19H18ClFN2O5 — CID 8735978

IUPAC[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H18ClFN2O5/c1-11(18(25)23-12-7-8-15(21)14(20)9-12)28-17(24)10-22-19(26)13-5-3-4-6-16(13)27-2/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,25)/t11-/m0/s1
InChIKeyHMSUBEARQCBINK-NSHDSACASA-N
MW408.81 g/mol
LogP2.79
Rot. Bonds7

About [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate

[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate (PubChem CID 8735978) has the molecular formula C19H18ClFN2O5 and a molecular weight of 408.81 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
PubChem CID8735978
Molecular FormulaC19H18ClFN2O5
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H18ClFN2O5/c1-11(18(25)23-12-7-8-15(21)14(20)9-12)28-17(24)10-22-19(26)13-5-3-4-6-16(13)27-2/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,25)/t11-/m0/s1
InChIKeyHMSUBEARQCBINK-NSHDSACASA-N
XLogP2.79
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736003
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735984
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735955
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 2548014
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 2602043
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269841
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269844
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736034
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736036
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 46793493
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735942
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735926

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate (CID 8735978) is [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate is COc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
The InChIKey is HMSUBEARQCBINK-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClFN2O5/c1-11(18(25)23-12-7-8-15(21)14(20)9-12)28-17(24)10-22-19(26)13-5-3-4-6-16(13)27-2/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate?
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate has a molecular weight of 408.81 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 8735978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).