[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate

C19H18BrNO5 — CID 2524179

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)O[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C19H18BrNO5/c1-11(22)13-5-4-6-14(9-13)21-18(23)12(2)26-19(24)16-10-15(25-3)7-8-17(16)20/h4-10,12H,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyCTHWDMFRYDDDNJ-GFCCVEGCSA-N
MW420.26 g/mol
LogP3.84
Rot. Bonds6

About [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate (PubChem CID 2524179) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
PubChem CID2524179
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)O[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C19H18BrNO5/c1-11(22)13-5-4-6-14(9-13)21-18(23)12(2)26-19(24)16-10-15(25-3)7-8-17(16)20/h4-10,12H,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyCTHWDMFRYDDDNJ-GFCCVEGCSA-N
XLogP3.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733934
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-bromo-3,5-dimethoxybenzoate
CID 55424346
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7365571
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795157
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42900821
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2603355
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952069
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate (CID 2524179) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)O[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The InChIKey is CTHWDMFRYDDDNJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18BrNO5/c1-11(22)13-5-4-6-14(9-13)21-18(23)12(2)26-19(24)16-10-15(25-3)7-8-17(16)20/h4-10,12H,1-3H3,(H,21,23)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate has a molecular weight of 420.26 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2524179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).