3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid

C15H21FN2O3 — CID 61200310

IUPAC3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(CCC(=O)O)C(C)(C)C)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-10-5-6-12(11(16)9-10)17-14(21)18(15(2,3)4)8-7-13(19)20/h5-6,9H,7-8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyLQVFMURHKSNTQX-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.24
Rot. Bonds4

About 3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid

3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid (PubChem CID 61200310) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
PubChem CID61200310
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
SMILESCc1ccc(NC(=O)N(CCC(=O)O)C(C)(C)C)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-10-5-6-12(11(16)9-10)17-14(21)18(15(2,3)4)8-7-13(19)20/h5-6,9H,7-8H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyLQVFMURHKSNTQX-UHFFFAOYSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[tert-butyl-[(2-chloro-5-methylphenyl)carbamoyl]amino]propanoic acid
CID 107627589
3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 60828619
4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
CID 43396222
3-[tert-butyl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]propanoic acid
CID 107529783
3-[tert-butyl-[(4-chloro-2-iodophenyl)carbamoyl]amino]propanoic acid
CID 107628042
3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid
CID 65435226
3-(2-fluoro-4-methylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431097
3-[tert-butyl-[(3-fluorophenyl)carbamoyl]amino]propanoic acid
CID 61030209
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid (CID 61200310) is 3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid is Cc1ccc(NC(=O)N(CCC(=O)O)C(C)(C)C)c(F)c1.
What is the InChIKey of 3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid?
The InChIKey is LQVFMURHKSNTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-10-5-6-12(11(16)9-10)17-14(21)18(15(2,3)4)8-7-13(19)20/h5-6,9H,7-8H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid?
3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid has a molecular weight of 296.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 61200310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).