(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid

C12H13F3N2O3 — CID 28880698

IUPAC(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-7(10(18)19)17-11(20)16-6-8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,6H2,1H3,(H,18,19)(H2,16,17,20)/t7-/m1/s1
InChIKeyBXYKFNDVVNLPAV-SSDOTTSWSA-N
MW290.24 g/mol
LogP1.98
Rot. Bonds4

About (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid

(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid (PubChem CID 28880698) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
PubChem CID28880698
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
SMILESC[C@@H](NC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H13F3N2O3/c1-7(10(18)19)17-11(20)16-6-8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,6H2,1H3,(H,18,19)(H2,16,17,20)/t7-/m1/s1
InChIKeyBXYKFNDVVNLPAV-SSDOTTSWSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]butanoic acid
CID 61180903
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanediamide
CID 36505459
1-benzyl-3-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 27533694
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 70500671
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 41182500
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid?
The IUPAC name of (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid (CID 28880698) is (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid is C[C@@H](NC(=O)NCc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid?
The InChIKey is BXYKFNDVVNLPAV-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-7(10(18)19)17-11(20)16-6-8-3-2-4-9(5-8)12(13,14)15/h2-5,7H,6H2,1H3,(H,18,19)(H2,16,17,20)/t7-/m1/s1.
What are the key properties of (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid?
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid has a molecular weight of 290.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 28880698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).