(2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid

C9H7F4NO3 — CID 167713944

IUPAC(2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid
SMILESN[C@H](C(=O)O)[C@H](O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F4NO3/c10-3-1-2(4(11)6(13)5(3)12)8(15)7(14)9(16)17/h1,7-8,15H,14H2,(H,16,17)/t7-,8+/m0/s1
InChIKeyLJWMHFIUFJGWQO-JGVFFNPUSA-N
MW253.15 g/mol
LogP0.69
Rot. Bonds3

About (2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid

(2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid (PubChem CID 167713944) has the molecular formula C9H7F4NO3 and a molecular weight of 253.15 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid
PubChem CID167713944
Molecular FormulaC9H7F4NO3
Molecular Weight253.15 g/mol
Exact Mass253.04
IUPAC Name(2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid
SMILESN[C@H](C(=O)O)[C@H](O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F4NO3/c10-3-1-2(4(11)6(13)5(3)12)8(15)7(14)9(16)17/h1,7-8,15H,14H2,(H,16,17)/t7-,8+/m0/s1
InChIKeyLJWMHFIUFJGWQO-JGVFFNPUSA-N
XLogP0.69
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-hydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 66207167
2-amino-3-(2,3-difluorophenyl)-3-hydroxypropanoic acid
CID 66204310
2-amino-1-(2,3,4,5-tetrafluorophenyl)ethanol
CID 18627999
2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetic acid
CID 117317411
2-amino-4-ethyl-5-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 174498022
2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid
CID 81155550
(1S)-1-(2,3,4,5-tetrafluorophenyl)ethane-1,2-diamine
CID 66516916
2-amino-3-(3-bromo-5-fluorophenyl)-3-hydroxypropanoic acid
CID 130641311
(2R,3S)-2-amino-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 10243770
2-amino-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 66206959
(2R)-2-hydroxy-2-(2,3,5-trifluorophenyl)acetic acid
CID 70080177
2,3-dihydroxy-3-(3,4,5-trifluorophenyl)propanoic acid
CID 170823796

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid (CID 167713944) is (2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid is N[C@H](C(=O)O)[C@H](O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid?
The InChIKey is LJWMHFIUFJGWQO-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H7F4NO3/c10-3-1-2(4(11)6(13)5(3)12)8(15)7(14)9(16)17/h1,7-8,15H,14H2,(H,16,17)/t7-,8+/m0/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid?
(2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid has a molecular weight of 253.15 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-3-(2,3,4,5-tetrafluorophenyl)propanoic acid is sourced from PubChem (CID 167713944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).