2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid

C12H13F3N2O3 — CID 62811705

IUPAC2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13F3N2O3/c1-3-9(11(18)19)17(2)12(20)16-6-4-7(13)10(15)8(14)5-6/h4-5,9H,3H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFXNBYQVZZGFRBZ-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.43
Rot. Bonds4

About 2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid

2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid (PubChem CID 62811705) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
PubChem CID62811705
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13F3N2O3/c1-3-9(11(18)19)17(2)12(20)16-6-4-7(13)10(15)8(14)5-6/h4-5,9H,3H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFXNBYQVZZGFRBZ-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
CID 62809713
2-[methyl(thiophen-3-ylcarbamoyl)amino]butanoic acid
CID 66355244
3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62814269
2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 65101524
2-[(2-bromo-4-iodophenyl)carbamoyl-methylamino]butanoic acid
CID 114260808
2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749348
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566862
3-[[ethyl(methyl)carbamoyl]amino]-1-methyl-N-(3,4,5-trifluorophenyl)pyrazole-5-carboxamide
CID 122693275
2-[(2-chloro-6-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 66253516
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-methylamino]butanoic acid
CID 107464104
2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
CID 103871049

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid (CID 62811705) is 2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid?
The InChIKey is FXNBYQVZZGFRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-3-9(11(18)19)17(2)12(20)16-6-4-7(13)10(15)8(14)5-6/h4-5,9H,3H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid?
2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 62811705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).