(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid

C9H8F3NO4 — CID 66512842

IUPAC(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
SMILESN[C@H](C(=O)O)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C9H8F3NO4/c10-9(11,12)17-4-1-2-6(14)5(3-4)7(13)8(15)16/h1-3,7,14H,13H2,(H,15,16)/t7-/m0/s1
InChIKeyMBLAHVHCQVTMBC-ZETCQYMHSA-N
MW251.16 g/mol
LogP1.38
Rot. Bonds3

About (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid

(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 66512842) has the molecular formula C9H8F3NO4 and a molecular weight of 251.16 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
PubChem CID66512842
Molecular FormulaC9H8F3NO4
Molecular Weight251.16 g/mol
Exact Mass251.04
IUPAC Name(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
SMILESN[C@H](C(=O)O)c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C9H8F3NO4/c10-9(11,12)17-4-1-2-6(14)5(3-4)7(13)8(15)16/h1-3,7,14H,13H2,(H,15,16)/t7-/m0/s1
InChIKeyMBLAHVHCQVTMBC-ZETCQYMHSA-N
XLogP1.38
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171210160
2-[(1S)-1-amino-2,2-dimethylpropyl]-4-(trifluoromethoxy)phenol
CID 171243087
2-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171264169
2-[(1S,2S)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171269844
2-[(1R)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol
CID 171210164
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-4-(trifluoromethoxy)phenol
CID 171210135
ethyl (3R)-3-amino-2-fluoro-3-[2-hydroxy-5-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243090
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171229770
(2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid
CID 66512953
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-4-(trifluoromethoxy)phenol
CID 171264165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid (CID 66512842) is (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid is N[C@H](C(=O)O)c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is MBLAHVHCQVTMBC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8F3NO4/c10-9(11,12)17-4-1-2-6(14)5(3-4)7(13)8(15)16/h1-3,7,14H,13H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid?
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 251.16 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 66512842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).