ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate

C24H26N2O4 — CID 70068051

IUPACethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C24H26N2O4/c1-5-29-24(28)21(26(4)23(27)20-13-16(2)12-17(3)14-20)15-18-6-8-19(9-7-18)22-10-11-25-30-22/h6-14,21H,5,15H2,1-4H3/t21-/m1/s1
InChIKeyKFFXFKLDOWCBHQ-OAQYLSRUSA-N
MW406.48 g/mol
LogP4.20
Rot. Bonds7

About ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate

ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate (PubChem CID 70068051) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
PubChem CID70068051
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C24H26N2O4/c1-5-29-24(28)21(26(4)23(27)20-13-16(2)12-17(3)14-20)15-18-6-8-19(9-7-18)22-10-11-25-30-22/h6-14,21H,5,15H2,1-4H3/t21-/m1/s1
InChIKeyKFFXFKLDOWCBHQ-OAQYLSRUSA-N
XLogP4.20
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate with MolForge

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Related Compounds

1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(3-methylisoxazol-5-yl)phenyl]ethane-1,2-dione
CID 24996344
4-[Cyclopropyl[4-(5-isoxazolyl)benzoyl]amino]-1-piperidinecarboxylic acid 1,1-dimethylethyl ester
CID 90001549
ethyl 2-(1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70694140
N-(1-methoxypropan-2-yl)-3-(4-methyl-1,2-oxazol-5-yl)-5-(4-methylphenyl)benzamide
CID 59432535
5-Isoxazol-5-yl-4'-methyl-biphenyl-3-carboxylic acid (2-methoxy-1-methyl-ethyl)-amide
CID 59432548
methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[(Z)-[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate
CID 6518270
methyl (2S,5S,6S)-5-methyl-6-(4-methylphenyl)-1-[4-[[(1S)-1-[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]ethoxy]iminomethyl]benzoyl]piperidine-2-carboxylate
CID 6636960
ethyl (2S)-1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidine-2-carboxylate
CID 42452355
Ethyl 2-[1-[3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl]piperidin-2-yl]acetate
CID 45171030
4-(3-hydroxy-3-methylbutyl)-N-(5-isoxazolylmethyl)-N-methylbenzamide
CID 56913040
[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-[4-(1,2-oxazol-5-yl)phenyl]phenyl]methanone
CID 124210891
Ethyl 1-[3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanoyl]piperidine-2-carboxylate
CID 22221036

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
The IUPAC name of ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate (CID 70068051) is ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate is CCOC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1.
What is the InChIKey of ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
The InChIKey is KFFXFKLDOWCBHQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-5-29-24(28)21(26(4)23(27)20-13-16(2)12-17(3)14-20)15-18-6-8-19(9-7-18)22-10-11-25-30-22/h6-14,21H,5,15H2,1-4H3/t21-/m1/s1.
What are the key properties of ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate has a molecular weight of 406.48 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate is sourced from PubChem (CID 70068051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).