[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate

C19H21NO5 — CID 7561093

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C19H21NO5/c1-12-5-7-14(8-6-12)20-18(21)13(2)25-19(22)16-11-15(23-3)9-10-17(16)24-4/h5-11,13H,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyTZZJHOZVNQDLST-ZDUSSCGKSA-N
MW343.38 g/mol
LogP3.20
Rot. Bonds6

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate (PubChem CID 7561093) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
PubChem CID7561093
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
SMILESCOc1ccc(OC)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C19H21NO5/c1-12-5-7-14(8-6-12)20-18(21)13(2)25-19(22)16-11-15(23-3)9-10-17(16)24-4/h5-11,13H,1-4H3,(H,20,21)/t13-/m0/s1
InChIKeyTZZJHOZVNQDLST-ZDUSSCGKSA-N
XLogP3.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429785
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000063
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7486872
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561155
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2503946
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 41103066
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7487392
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 41089045
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991598
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate (CID 7561093) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate is COc1ccc(OC)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
The InChIKey is TZZJHOZVNQDLST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21NO5/c1-12-5-7-14(8-6-12)20-18(21)13(2)25-19(22)16-11-15(23-3)9-10-17(16)24-4/h5-11,13H,1-4H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate has a molecular weight of 343.38 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate is sourced from PubChem (CID 7561093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).