potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate

C24H17F3KN3O4 — CID 155963499

IUPACpotassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
SMILESCc1ccc2oc(-c3ccc(NC(=O)N[C@@H](Cc4ccc(F)cc4F)C(=O)[O-])c(F)c3)nc2c1.[K+]
InChIInChI=1S/C24H18F3N3O4.K/c1-12-2-7-21-19(8-12)28-22(34-21)14-4-6-18(17(27)9-14)29-24(33)30-20(23(31)32)10-13-3-5-15(25)11-16(13)26;/h2-9,11,20H,10H2,1H3,(H,31,32)(H2,29,30,33);/q;+1/p-1/t20-;/m0./s1
InChIKeyZKPZBUIRIWFZCP-BDQAORGHSA-M
MW507.51 g/mol
LogP0.71
Rot. Bonds6

About potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate

potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate (PubChem CID 155963499) has the molecular formula C24H17F3KN3O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namepotassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
PubChem CID155963499
Molecular FormulaC24H17F3KN3O4
Molecular Weight507.51 g/mol
Exact Mass507.08
IUPAC Namepotassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
SMILESCc1ccc2oc(-c3ccc(NC(=O)N[C@@H](Cc4ccc(F)cc4F)C(=O)[O-])c(F)c3)nc2c1.[K+]
InChIInChI=1S/C24H18F3N3O4.K/c1-12-2-7-21-19(8-12)28-22(34-21)14-4-6-18(17(27)9-14)29-24(33)30-20(23(31)32)10-13-3-5-15(25)11-16(13)26;/h2-9,11,20H,10H2,1H3,(H,31,32)(H2,29,30,33);/q;+1/p-1/t20-;/m0./s1
InChIKeyZKPZBUIRIWFZCP-BDQAORGHSA-M
XLogP0.71
TPSA107.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate
CID 155963517
potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 155963497
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid
CID 155963528
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 155963512
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 155963478
2-[2-[4-[[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]-2-fluorophenyl]carbamoylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
CID 135341099
4-fluoro-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1098849
4-fluoro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 696909
N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenylacetamide
CID 1359894
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656

Frequently Asked Questions

What is the IUPAC name of potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
The IUPAC name of potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate (CID 155963499) is potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate is Cc1ccc2oc(-c3ccc(NC(=O)N[C@@H](Cc4ccc(F)cc4F)C(=O)[O-])c(F)c3)nc2c1.[K+].
What is the InChIKey of potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
The InChIKey is ZKPZBUIRIWFZCP-BDQAORGHSA-M. The full InChI is InChI=1S/C24H18F3N3O4.K/c1-12-2-7-21-19(8-12)28-22(34-21)14-4-6-18(17(27)9-14)29-24(33)30-20(23(31)32)10-13-3-5-15(25)11-16(13)26;/h2-9,11,20H,10H2,1H3,(H,31,32)(H2,29,30,33);/q;+1/p-1/t20-;/m0./s1.
What are the key properties of potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate?
potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate has a molecular weight of 507.51 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 155963499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).