(2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid

C22H22FN5O5 — CID 91398620

IUPAC(2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid
SMILES[H]/N=C(\c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)no1)N(O)[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C22H22FN5O5/c1-12(2)19(21(29)30)28(32)20(24)18-11-17(27-33-18)13-7-9-14(10-8-13)25-22(31)26-16-6-4-3-5-15(16)23/h3-12,19,24,32H,1-2H3,(H,29,30)(H2,25,26,31)/b24-20+/t19-/m1/s1
InChIKeyRSUGAZRISJQOJD-ICBALBMBSA-N
MW455.45 g/mol
LogP4.25
Rot. Bonds7

About (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid

(2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid (PubChem CID 91398620) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid
PubChem CID91398620
Molecular FormulaC22H22FN5O5
Molecular Weight455.45 g/mol
Exact Mass455.16
IUPAC Name(2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid
SMILES[H]/N=C(\c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)no1)N(O)[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C22H22FN5O5/c1-12(2)19(21(29)30)28(32)20(24)18-11-17(27-33-18)13-7-9-14(10-8-13)25-22(31)26-16-6-4-3-5-15(16)23/h3-12,19,24,32H,1-2H3,(H,29,30)(H2,25,26,31)/b24-20+/t19-/m1/s1
InChIKeyRSUGAZRISJQOJD-ICBALBMBSA-N
XLogP4.25
TPSA151.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate
CID 67355460
methyl 1-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate
CID 67353310
methyl (2S)-2-[[3-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate
CID 67353470
2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 67354518
(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353565
1-(4-butan-2-ylphenyl)-3-(2-fluorophenyl)urea
CID 17398492
(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 66572764
methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353481
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353222
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid (CID 91398620) is (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid is [H]/N=C(\c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)no1)N(O)[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid?
The InChIKey is RSUGAZRISJQOJD-ICBALBMBSA-N. The full InChI is InChI=1S/C22H22FN5O5/c1-12(2)19(21(29)30)28(32)20(24)18-11-17(27-33-18)13-7-9-14(10-8-13)25-22(31)26-16-6-4-3-5-15(16)23/h3-12,19,24,32H,1-2H3,(H,29,30)(H2,25,26,31)/b24-20+/t19-/m1/s1.
What are the key properties of (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid?
(2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid has a molecular weight of 455.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carboximidoyl]-hydroxyamino]-3-methylbutanoic acid is sourced from PubChem (CID 91398620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).