(2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid

C11H10BrF3N2O3 — CID 79001303

IUPAC(2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)Nc1ccc(Br)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H10BrF3N2O3/c1-5(9(18)19)16-10(20)17-6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H,18,19)(H2,16,17,20)/t5-/m1/s1
InChIKeyDTEGULXBBVRTHN-RXMQYKEDSA-N
MW355.11 g/mol
LogP3.06
Rot. Bonds3

About (2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid

(2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 79001303) has the molecular formula C11H10BrF3N2O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is (2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
PubChem CID79001303
Molecular FormulaC11H10BrF3N2O3
Molecular Weight355.11 g/mol
Exact Mass353.98
IUPAC Name(2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)Nc1ccc(Br)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C11H10BrF3N2O3/c1-5(9(18)19)16-10(20)17-6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H,18,19)(H2,16,17,20)/t5-/m1/s1
InChIKeyDTEGULXBBVRTHN-RXMQYKEDSA-N
XLogP3.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(1-hydroxypropan-2-yl)urea
CID 110890752
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)urea
CID 66817245
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide
CID 43077513
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
2-[4-bromo-3-(trifluoromethyl)anilino]propanamide
CID 60672750
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-chloro-2-methylpropanamide
CID 62727569
2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913394
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62852165
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid (CID 79001303) is (2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid is C[C@@H](NC(=O)Nc1ccc(Br)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is DTEGULXBBVRTHN-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H10BrF3N2O3/c1-5(9(18)19)16-10(20)17-6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H,18,19)(H2,16,17,20)/t5-/m1/s1.
What are the key properties of (2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid?
(2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 355.11 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 79001303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).