[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate

C20H23N3O4 — CID 7260798

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C20H23N3O4/c1-13(27-20(26)15-6-5-7-18(12-15)23(3)4)19(25)22-17-10-8-16(9-11-17)21-14(2)24/h5-13H,1-4H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyVNBFQTPJXCAIPB-ZDUSSCGKSA-N
MW369.42 g/mol
LogP2.89
Rot. Bonds6

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (PubChem CID 7260798) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
PubChem CID7260798
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C20H23N3O4/c1-13(27-20(26)15-6-5-7-18(12-15)23(3)4)19(25)22-17-10-8-16(9-11-17)21-14(2)24/h5-13H,1-4H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyVNBFQTPJXCAIPB-ZDUSSCGKSA-N
XLogP2.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523892
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(dimethylamino)benzoate
CID 46619536
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531500
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518669
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518726
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260959
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 46619922
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (CID 7260798) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(N(C)C)c2)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The InChIKey is VNBFQTPJXCAIPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13(27-20(26)15-6-5-7-18(12-15)23(3)4)19(25)22-17-10-8-16(9-11-17)21-14(2)24/h5-13H,1-4H3,(H,21,24)(H,22,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate has a molecular weight of 369.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 7260798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).