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

C29H31FN4O4 — CID 24872071

IUPAC2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(C2=NCC(CNc3ccccn3)CO2)cc1)C(=O)O
InChIInChI=1S/C29H31FN4O4/c1-3-21-14-23(30)12-18(2)26(21)27(35)34-24(29(36)37)13-19-7-9-22(10-8-19)28-33-16-20(17-38-28)15-32-25-6-4-5-11-31-25/h4-12,14,20,24H,3,13,15-17H2,1-2H3,(H,31,32)(H,34,35)(H,36,37)
InChIKeyMJYNMBHUYTVVME-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.02
Rot. Bonds10

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

2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid (PubChem CID 24872071) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)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-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
PubChem CID24872071
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Name2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(C2=NCC(CNc3ccccn3)CO2)cc1)C(=O)O
InChIInChI=1S/C29H31FN4O4/c1-3-21-14-23(30)12-18(2)26(21)27(35)34-24(29(36)37)13-19-7-9-22(10-8-19)28-33-16-20(17-38-28)15-32-25-6-4-5-11-31-25/h4-12,14,20,24H,3,13,15-17H2,1-2H3,(H,31,32)(H,34,35)(H,36,37)
InChIKeyMJYNMBHUYTVVME-UHFFFAOYSA-N
XLogP4.02
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)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-4-fluoro-6-methylbenzoyl)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-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid (CID 24872071) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)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-4-fluoro-6-methylbenzoyl)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-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(C2=NCC(CNc3ccccn3)CO2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid?
The InChIKey is MJYNMBHUYTVVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-3-21-14-23(30)12-18(2)26(21)27(35)34-24(29(36)37)13-19-7-9-22(10-8-19)28-33-16-20(17-38-28)15-32-25-6-4-5-11-31-25/h4-12,14,20,24H,3,13,15-17H2,1-2H3,(H,31,32)(H,34,35)(H,36,37).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(pyridin-2-ylamino)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)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 518.59 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)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 24872071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).