(2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid

C16H16ClFN2O4 — CID 118549704

IUPAC(2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid
SMILESN[C@@H](COc1ccc(F)cc1)[C@](O)(Cc1cc(Cl)ccn1)C(=O)O
InChIInChI=1S/C16H16ClFN2O4/c17-10-5-6-20-12(7-10)8-16(23,15(21)22)14(19)9-24-13-3-1-11(18)2-4-13/h1-7,14,23H,8-9,19H2,(H,21,22)/t14-,16+/m0/s1
InChIKeyLEVXUJODAJPGAG-GOEBONIOSA-N
MW354.76 g/mol
LogP1.64
Rot. Bonds7

About (2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid

(2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid (PubChem CID 118549704) has the molecular formula C16H16ClFN2O4 and a molecular weight of 354.76 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid
PubChem CID118549704
Molecular FormulaC16H16ClFN2O4
Molecular Weight354.76 g/mol
Exact Mass354.08
IUPAC Name(2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid
SMILESN[C@@H](COc1ccc(F)cc1)[C@](O)(Cc1cc(Cl)ccn1)C(=O)O
InChIInChI=1S/C16H16ClFN2O4/c17-10-5-6-20-12(7-10)8-16(23,15(21)22)14(19)9-24-13-3-1-11(18)2-4-13/h1-7,14,23H,8-9,19H2,(H,21,22)/t14-,16+/m0/s1
InChIKeyLEVXUJODAJPGAG-GOEBONIOSA-N
XLogP1.64
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid (CID 118549704) is (2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid is N[C@@H](COc1ccc(F)cc1)[C@](O)(Cc1cc(Cl)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
The InChIKey is LEVXUJODAJPGAG-GOEBONIOSA-N. The full InChI is InChI=1S/C16H16ClFN2O4/c17-10-5-6-20-12(7-10)8-16(23,15(21)22)14(19)9-24-13-3-1-11(18)2-4-13/h1-7,14,23H,8-9,19H2,(H,21,22)/t14-,16+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
(2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid has a molecular weight of 354.76 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[(4-chloro-2-pyridinyl)methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid is sourced from PubChem (CID 118549704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).