(2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid

C10H9F3N2O3 — CID 78917560

IUPAC(2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)Nc1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C10H9F3N2O3/c1-4(9(16)17)14-10(18)15-8-3-6(12)5(11)2-7(8)13/h2-4H,1H3,(H,16,17)(H2,14,15,18)/t4-/m1/s1
InChIKeyWGGUPYFDDVROHV-SCSAIBSYSA-N
MW262.19 g/mol
LogP1.70
Rot. Bonds3

About (2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid

(2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid (PubChem CID 78917560) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is (2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid
PubChem CID78917560
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name(2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)Nc1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C10H9F3N2O3/c1-4(9(16)17)14-10(18)15-8-3-6(12)5(11)2-7(8)13/h2-4H,1H3,(H,16,17)(H2,14,15,18)/t4-/m1/s1
InChIKeyWGGUPYFDDVROHV-SCSAIBSYSA-N
XLogP1.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
CID 28508673
(2R)-2-[(4-chloro-2-fluoro-5-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoic acid
CID 110192823
(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
CID 78967831
(2S)-2-amino-N-(2,4,5-trifluorophenyl)propanamide
CID 62816267
(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
2-[(2-amino-4-methylphenyl)carbamoylamino]propanoic acid
CID 127568642
(2,4,5-trifluorophenyl)carbamic acid
CID 89413895
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
(2R)-2-[(2,5-difluoro-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 103586701
3-amino-2-methyl-N-(2,4,5-trifluorophenyl)propanamide
CID 62815213
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 102854365

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid (CID 78917560) is (2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid is C[C@@H](NC(=O)Nc1cc(F)c(F)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid?
The InChIKey is WGGUPYFDDVROHV-SCSAIBSYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c1-4(9(16)17)14-10(18)15-8-3-6(12)5(11)2-7(8)13/h2-4H,1H3,(H,16,17)(H2,14,15,18)/t4-/m1/s1.
What are the key properties of (2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid?
(2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid has a molecular weight of 262.19 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 78917560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).