[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C21H22N2O7 — CID 9383564

IUPAC[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)CCn2c(=O)oc3ccccc32)cc1OC
InChIInChI=1S/C21H22N2O7/c1-13(20(25)22-14-8-9-17(27-2)18(12-14)28-3)29-19(24)10-11-23-15-6-4-5-7-16(15)30-21(23)26/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyVEDPPJYTAXXOJB-CYBMUJFWSA-N
MW414.41 g/mol
LogP2.57
Rot. Bonds8

About [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 9383564) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID9383564
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)CCn2c(=O)oc3ccccc32)cc1OC
InChIInChI=1S/C21H22N2O7/c1-13(20(25)22-14-8-9-17(27-2)18(12-14)28-3)29-19(24)10-11-23-15-6-4-5-7-16(15)30-21(23)26/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)/t13-/m1/s1
InChIKeyVEDPPJYTAXXOJB-CYBMUJFWSA-N
XLogP2.57
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727538
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727796
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727649
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383536
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819770
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727357
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 55379956
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383541
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383560
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383528
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383544
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727671

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 9383564) is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is COc1ccc(NC(=O)[C@@H](C)OC(=O)CCn2c(=O)oc3ccccc32)cc1OC.
What is the InChIKey of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is VEDPPJYTAXXOJB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-13(20(25)22-14-8-9-17(27-2)18(12-14)28-3)29-19(24)10-11-23-15-6-4-5-7-16(15)30-21(23)26/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 414.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 9383564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).