(2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid

C11H12FNO5 — CID 122232397

IUPAC(2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1ccccc1F)C(=O)O
InChIInChI=1S/C11H12FNO5/c12-7-4-2-1-3-6(7)5-18-9(11(16)17)8(13)10(14)15/h1-4,8-9H,5,13H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyFKMORUNHBFTVRA-IUCAKERBSA-N
MW257.22 g/mol
LogP0.21
Rot. Bonds6

About (2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid

(2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid (PubChem CID 122232397) has the molecular formula C11H12FNO5 and a molecular weight of 257.22 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid
PubChem CID122232397
Molecular FormulaC11H12FNO5
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Name(2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1ccccc1F)C(=O)O
InChIInChI=1S/C11H12FNO5/c12-7-4-2-1-3-6(7)5-18-9(11(16)17)8(13)10(14)15/h1-4,8-9H,5,13H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyFKMORUNHBFTVRA-IUCAKERBSA-N
XLogP0.21
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid?
The IUPAC name of (2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid (CID 122232397) is (2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid is N[C@H](C(=O)O)[C@H](OCc1ccccc1F)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid?
The InChIKey is FKMORUNHBFTVRA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H12FNO5/c12-7-4-2-1-3-6(7)5-18-9(11(16)17)8(13)10(14)15/h1-4,8-9H,5,13H2,(H,14,15)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid?
(2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid has a molecular weight of 257.22 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[(2-fluorophenyl)methoxy]butanedioic acid is sourced from PubChem (CID 122232397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).