2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid

C19H18FN3O4 — CID 155963528

IUPAC2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid
SMILESCCC(NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)O
InChIInChI=1S/C19H18FN3O4/c1-3-13(18(24)25)22-19(26)23-14-6-5-11(9-12(14)20)17-21-15-8-10(2)4-7-16(15)27-17/h4-9,13H,3H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyIIDUPOGQZHQFJX-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.93
Rot. Bonds5

About 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid

2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid (PubChem CID 155963528) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid
PubChem CID155963528
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid
SMILESCCC(NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)O
InChIInChI=1S/C19H18FN3O4/c1-3-13(18(24)25)22-19(26)23-14-6-5-11(9-12(14)20)17-21-15-8-10(2)4-7-16(15)27-17/h4-9,13H,3H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyIIDUPOGQZHQFJX-UHFFFAOYSA-N
XLogP3.93
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

potassium 3-ethoxy-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 155963497
potassium 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-5-methylhex-4-enoate
CID 155963517
potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 155963499
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
2-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187462
4-fluoro-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1098849
N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-phenylacetamide
CID 1359894
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid (CID 155963528) is 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid is CCC(NC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1F)C(=O)O.
What is the InChIKey of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid?
The InChIKey is IIDUPOGQZHQFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-3-13(18(24)25)22-19(26)23-14-6-5-11(9-12(14)20)17-21-15-8-10(2)4-7-16(15)27-17/h4-9,13H,3H2,1-2H3,(H,24,25)(H2,22,23,26).
What are the key properties of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid?
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid has a molecular weight of 371.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 155963528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).