3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid

C12H13F3N2O3 — CID 62814269

IUPAC3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13F3N2O3/c1-2-17(4-3-10(18)19)12(20)16-7-5-8(13)11(15)9(14)6-7/h5-6H,2-4H2,1H3,(H,16,20)(H,18,19)
InChIKeyIVZZXWFUCKNUID-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.43
Rot. Bonds5

About 3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid

3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid (PubChem CID 62814269) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
PubChem CID62814269
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H13F3N2O3/c1-2-17(4-3-10(18)19)12(20)16-7-5-8(13)11(15)9(14)6-7/h5-6H,2-4H2,1H3,(H,16,20)(H,18,19)
InChIKeyIVZZXWFUCKNUID-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

3-[(3-chloro-4-fluorophenyl)carbamoyl-ethylamino]propanoic acid
CID 61194987
3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62813928
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid
CID 107576369
3-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]propanoic acid
CID 61183576
3-[ethyl(pyridin-3-ylcarbamoyl)amino]propanoic acid
CID 61187084
1,1-diethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 79161967
2-[methyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]butanoic acid
CID 62811705
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61192110
3-[ethyl-[(4-propoxyphenyl)carbamoyl]amino]propanoic acid
CID 62327824
3-[(2,4-difluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
CID 62227208
2-[ethyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]acetic acid
CID 62813606
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid (CID 62814269) is 3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid?
The InChIKey is IVZZXWFUCKNUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-2-17(4-3-10(18)19)12(20)16-7-5-8(13)11(15)9(14)6-7/h5-6H,2-4H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid?
3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid has a molecular weight of 290.24 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 62814269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).