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

C12H13F3N2O3 — CID 62809713

IUPAC2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F3N2O3/c1-3-10(11(18)19)17(2)12(20)16-9-5-7(14)6(13)4-8(9)15/h4-5,10H,3H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVZIGRNLDEWHJBU-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.43
Rot. Bonds4

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

2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid (PubChem CID 62809713) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
PubChem CID62809713
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F3N2O3/c1-3-10(11(18)19)17(2)12(20)16-9-5-7(14)6(13)4-8(9)15/h4-5,10H,3H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVZIGRNLDEWHJBU-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_1', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
CID 62811705
1,1-diethyl-3-(2,4,5-trifluorophenyl)urea
CID 115613885
2-[(2-bromo-4-iodophenyl)carbamoyl-methylamino]butanoic acid
CID 114260808
2-[(4-methoxy-2-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 62871729
2-[ethyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]acetic acid
CID 62809193
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
CID 63228759
2-[methyl(thiophen-3-ylcarbamoyl)amino]butanoic acid
CID 66355244
2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-methylamino]butanoic acid
CID 107464104
2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 65101524
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
N-(2,4,5-trifluorophenyl)propanamide
CID 63372836

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid (CID 62809713) is 2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid?
The InChIKey is VZIGRNLDEWHJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-3-10(11(18)19)17(2)12(20)16-9-5-7(14)6(13)4-8(9)15/h4-5,10H,3H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[methyl-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid?
2-[methyl-[(2,4,5-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-[(2,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 62809713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).