2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid

C26H20F2N4O5 — CID 67354518

IUPAC2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccc(-c2cc(C(=O)NC(Cc3ccccc3)C(=O)O)on2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C26H20F2N4O5/c27-17-8-11-20(19(28)13-17)31-26(36)29-18-9-6-16(7-10-18)21-14-23(37-32-21)24(33)30-22(25(34)35)12-15-4-2-1-3-5-15/h1-11,13-14,22H,12H2,(H,30,33)(H,34,35)(H2,29,31,36)
InChIKeyDLPFGIWOONQRSM-UHFFFAOYSA-N
MW506.47 g/mol
LogP4.69
Rot. Bonds8

About 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid

2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 67354518) has the molecular formula C26H20F2N4O5 and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID67354518
Molecular FormulaC26H20F2N4O5
Molecular Weight506.47 g/mol
Exact Mass506.14
IUPAC Name2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(Nc1ccc(-c2cc(C(=O)NC(Cc3ccccc3)C(=O)O)on2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C26H20F2N4O5/c27-17-8-11-20(19(28)13-17)31-26(36)29-18-9-6-16(7-10-18)21-14-23(37-32-21)24(33)30-22(25(34)35)12-15-4-2-1-3-5-15/h1-11,13-14,22H,12H2,(H,30,33)(H,34,35)(H2,29,31,36)
InChIKeyDLPFGIWOONQRSM-UHFFFAOYSA-N
XLogP4.69
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352410
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate
CID 67353753
2-amino-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 24708745
methyl 2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353565
4-methyl-2-[(3-phenyl-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 119188577
N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 17096006
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 66572764
2-(carbamoylamino)-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 18160928
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid (CID 67354518) is 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid is O=C(Nc1ccc(-c2cc(C(=O)NC(Cc3ccccc3)C(=O)O)on2)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is DLPFGIWOONQRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O5/c27-17-8-11-20(19(28)13-17)31-26(36)29-18-9-6-16(7-10-18)21-14-23(37-32-21)24(33)30-22(25(34)35)12-15-4-2-1-3-5-15/h1-11,13-14,22H,12H2,(H,30,33)(H,34,35)(H2,29,31,36).
What are the key properties of 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid?
2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 506.47 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67354518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).