4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid

C19H20F3NO5 — CID 162307601

IUPAC4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H](COCc1ccc(C(=O)O)cc1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19NO3.C2HF3O2/c18-16(10-13-4-2-1-3-5-13)12-21-11-14-6-8-15(9-7-14)17(19)20;3-2(4,5)1(6)7/h1-9,16H,10-12,18H2,(H,19,20);(H,6,7)/t16-;/m0./s1
InChIKeyCFARTSIFWJZQEQ-NTISSMGPSA-N
MW399.37 g/mol
LogP3.10
Rot. Bonds7

About 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid

4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162307601) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID162307601
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Name4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H](COCc1ccc(C(=O)O)cc1)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19NO3.C2HF3O2/c18-16(10-13-4-2-1-3-5-13)12-21-11-14-6-8-15(9-7-14)17(19)20;3-2(4,5)1(6)7/h1-9,16H,10-12,18H2,(H,19,20);(H,6,7)/t16-;/m0./s1
InChIKeyCFARTSIFWJZQEQ-NTISSMGPSA-N
XLogP3.10
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
4-[(3-fluoro-2-methylpropoxy)methyl]benzoic acid
CID 172841367
4-(2-formamido-2-phenylmethoxyethyl)benzoic acid
CID 57006197
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
(4S)-4-amino-5-phenylmethoxypentanamide
CID 90463454
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
benzyl (4S)-4-amino-5-phenylmethoxypentanoate
CID 146536432
benzyl N-[(2S)-2-aminopropyl]carbamate;2,2,2-trifluoroacetic acid
CID 172757752
benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 134608665
methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate
CID 138110870

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 162307601) is 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid is N[C@H](COCc1ccc(C(=O)O)cc1)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CFARTSIFWJZQEQ-NTISSMGPSA-N. The full InChI is InChI=1S/C17H19NO3.C2HF3O2/c18-16(10-13-4-2-1-3-5-13)12-21-11-14-6-8-15(9-7-14)17(19)20;3-2(4,5)1(6)7/h1-9,16H,10-12,18H2,(H,19,20);(H,6,7)/t16-;/m0./s1.
What are the key properties of 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 399.37 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162307601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).