[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate

C21H24N2O6 — CID 7884337

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C21H24N2O6/c1-13-6-5-7-16(8-13)23-20(25)14(2)29-19(24)12-22-21(26)15-9-17(27-3)11-18(10-15)28-4/h5-11,14H,12H2,1-4H3,(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyVCRCSNFHMTWING-AWEZNQCLSA-N
MW400.43 g/mol
LogP2.31
Rot. Bonds8

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

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 7884337) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID7884337
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C21H24N2O6/c1-13-6-5-7-16(8-13)23-20(25)14(2)29-19(24)12-22-21(26)15-9-17(27-3)11-18(10-15)28-4/h5-11,14H,12H2,1-4H3,(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyVCRCSNFHMTWING-AWEZNQCLSA-N
XLogP2.31
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884294
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363900
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-(naphthalene-2-carbonylamino)acetate
CID 42902368
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884379
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363857
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884047
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363647
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 7831456
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920684
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884292
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 2082200

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 7884337) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is COc1cc(OC)cc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is VCRCSNFHMTWING-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-13-6-5-7-16(8-13)23-20(25)14(2)29-19(24)12-22-21(26)15-9-17(27-3)11-18(10-15)28-4/h5-11,14H,12H2,1-4H3,(H,22,26)(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 400.43 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 7884337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).