(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid

C15H18F3NO5 — CID 97234320

IUPAC(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
SMILESCOc1cc(CCC(=O)N[C@H](C)C(=O)O)ccc1OCC(F)(F)F
InChIInChI=1S/C15H18F3NO5/c1-9(14(21)22)19-13(20)6-4-10-3-5-11(12(7-10)23-2)24-8-15(16,17)18/h3,5,7,9H,4,6,8H2,1-2H3,(H,19,20)(H,21,22)/t9-/m1/s1
InChIKeyYDTQSTBGULVUMR-SECBINFHSA-N
MW349.31 g/mol
LogP2.16
Rot. Bonds8

About (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid

(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid (PubChem CID 97234320) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
PubChem CID97234320
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Name(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
SMILESCOc1cc(CCC(=O)N[C@H](C)C(=O)O)ccc1OCC(F)(F)F
InChIInChI=1S/C15H18F3NO5/c1-9(14(21)22)19-13(20)6-4-10-3-5-11(12(7-10)23-2)24-8-15(16,17)18/h3,5,7,9H,4,6,8H2,1-2H3,(H,19,20)(H,21,22)/t9-/m1/s1
InChIKeyYDTQSTBGULVUMR-SECBINFHSA-N
XLogP2.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoate
CID 52507615
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanediamide
CID 51131042
N-methoxy-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 47091604
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557
1-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]cyclopentane-1-carboxylic acid
CID 119176805
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
N-(4-methoxy-3-pyridinyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 60615637
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]-N-(2-methylpropyl)benzamide
CID 60615607
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid
CID 119200872
N-(5-amino-2-methylphenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide;hydrochloride
CID 120568721
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]propanamide
CID 52532296

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid (CID 97234320) is (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid is COc1cc(CCC(=O)N[C@H](C)C(=O)O)ccc1OCC(F)(F)F.
What is the InChIKey of (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid?
The InChIKey is YDTQSTBGULVUMR-SECBINFHSA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-9(14(21)22)19-13(20)6-4-10-3-5-11(12(7-10)23-2)24-8-15(16,17)18/h3,5,7,9H,4,6,8H2,1-2H3,(H,19,20)(H,21,22)/t9-/m1/s1.
What are the key properties of (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid?
(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid has a molecular weight of 349.31 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid is sourced from PubChem (CID 97234320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).