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

C24H26N2O4 — CID 18663507

IUPACethyl (2S)-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-/m0/s1
InChIKeyKFFXFKLDOWCBHQ-NRFANRHFSA-N
MW406.48 g/mol
LogP4.20
Rot. Bonds7

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

ethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate (PubChem CID 18663507) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate
PubChem CID18663507
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl (2S)-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-/m0/s1
InChIKeyKFFXFKLDOWCBHQ-NRFANRHFSA-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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate (CID 18663507) is ethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-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 (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
The InChIKey is KFFXFKLDOWCBHQ-NRFANRHFSA-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-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate?
ethyl (2S)-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 (2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1,2-oxazol-5-yl)phenyl]propanoate is sourced from PubChem (CID 18663507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).