2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid

C30H31F3N4O4 — CID 69079358

IUPAC2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
SMILESCCc1cc(C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(C2=NCC(CNc3ccccn3)CO2)cc1)C(=O)O
InChIInChI=1S/C30H31F3N4O4/c1-3-21-14-23(30(31,32)33)12-18(2)26(21)27(38)37-24(29(39)40)13-19-7-9-22(10-8-19)28-36-16-20(17-41-28)15-35-25-6-4-5-11-34-25/h4-12,14,20,24H,3,13,15-17H2,1-2H3,(H,34,35)(H,37,38)(H,39,40)
InChIKeyHCKJMOBMUDIBAB-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.90
Rot. Bonds10

About 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid

2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid (PubChem CID 69079358) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
PubChem CID69079358
Molecular FormulaC30H31F3N4O4
Molecular Weight568.60 g/mol
Exact Mass568.23
IUPAC Name2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
SMILESCCc1cc(C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(C2=NCC(CNc3ccccn3)CO2)cc1)C(=O)O
InChIInChI=1S/C30H31F3N4O4/c1-3-21-14-23(30(31,32)33)12-18(2)26(21)27(38)37-24(29(39)40)13-19-7-9-22(10-8-19)28-36-16-20(17-41-28)15-35-25-6-4-5-11-34-25/h4-12,14,20,24H,3,13,15-17H2,1-2H3,(H,34,35)(H,37,38)(H,39,40)
InChIKeyHCKJMOBMUDIBAB-UHFFFAOYSA-N
XLogP4.90
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid (CID 69079358) is 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid is CCc1cc(C(F)(F)F)cc(C)c1C(=O)NC(Cc1ccc(C2=NCC(CNc3ccccn3)CO2)cc1)C(=O)O.
What is the InChIKey of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid?
The InChIKey is HCKJMOBMUDIBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O4/c1-3-21-14-23(30(31,32)33)12-18(2)26(21)27(38)37-24(29(39)40)13-19-7-9-22(10-8-19)28-36-16-20(17-41-28)15-35-25-6-4-5-11-34-25/h4-12,14,20,24H,3,13,15-17H2,1-2H3,(H,34,35)(H,37,38)(H,39,40).
What are the key properties of 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid?
2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid has a molecular weight of 568.60 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-6-methyl-4-(trifluoromethyl)benzoyl]amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 69079358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).