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

C19H18FN3O4 — CID 155963512

IUPAC2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid
SMILESCc1ccc2oc(-c3ccc(NC(=O)NC(C)(C)C(=O)O)c(F)c3)nc2c1
InChIInChI=1S/C19H18FN3O4/c1-10-4-7-15-14(8-10)21-16(27-15)11-5-6-13(12(20)9-11)22-18(26)23-19(2,3)17(24)25/h4-9H,1-3H3,(H,24,25)(H2,22,23,26)
InChIKeyHDJTYPQMPQBVDS-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.93
Rot. Bonds4

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

2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid (PubChem CID 155963512) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid
PubChem CID155963512
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid
SMILESCc1ccc2oc(-c3ccc(NC(=O)NC(C)(C)C(=O)O)c(F)c3)nc2c1
InChIInChI=1S/C19H18FN3O4/c1-10-4-7-15-14(8-10)21-16(27-15)11-5-6-13(12(20)9-11)22-18(26)23-19(2,3)17(24)25/h4-9H,1-3H3,(H,24,25)(H2,22,23,26)
InChIKeyHDJTYPQMPQBVDS-UHFFFAOYSA-N
XLogP3.93
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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

2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 155963478
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]butanoic acid
CID 155963528
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
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
potassium (2S)-3-(2,4-difluorophenyl)-2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 155963499
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
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
tert-butyl N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 166446222
4-fluoro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 696909
N-[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185179

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid (CID 155963512) is 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid is Cc1ccc2oc(-c3ccc(NC(=O)NC(C)(C)C(=O)O)c(F)c3)nc2c1.
What is the InChIKey of 2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid?
The InChIKey is HDJTYPQMPQBVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-10-4-7-15-14(8-10)21-16(27-15)11-5-6-13(12(20)9-11)22-18(26)23-19(2,3)17(24)25/h4-9H,1-3H3,(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]-2-methylpropanoic acid?
2-[[2-fluoro-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoic acid has a molecular weight of 371.37 g/mol, XLogP of 3.93, 4 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]-2-methylpropanoic acid is sourced from PubChem (CID 155963512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).