[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

C19H18N2O4 — CID 8984347

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)Cc2noc3ccccc23)c1
InChIInChI=1S/C19H18N2O4/c1-12-6-5-7-14(10-12)20-19(23)13(2)24-18(22)11-16-15-8-3-4-9-17(15)25-21-16/h3-10,13H,11H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyXETUDFHFNALFJX-ZDUSSCGKSA-N
MW338.36 g/mol
LogP3.25
Rot. Bonds5

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8984347) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8984347
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)Cc2noc3ccccc23)c1
InChIInChI=1S/C19H18N2O4/c1-12-6-5-7-14(10-12)20-19(23)13(2)24-18(22)11-16-15-8-3-4-9-17(15)25-21-16/h3-10,13H,11H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyXETUDFHFNALFJX-ZDUSSCGKSA-N
XLogP3.25
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983290
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55424802
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984522
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984491
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984178
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984432
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55404712
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874773
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983816
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983810
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985277
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985720

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8984347) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is Cc1cccc(NC(=O)[C@H](C)OC(=O)Cc2noc3ccccc23)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is XETUDFHFNALFJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-6-5-7-14(10-12)20-19(23)13(2)24-18(22)11-16-15-8-3-4-9-17(15)25-21-16/h3-10,13H,11H2,1-2H3,(H,20,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 338.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8984347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).