(2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid

C22H28FN3O5 — CID 118549470

IUPAC(2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)COc3ccc(F)cn3)c2)CC1
InChIInChI=1S/C22H28FN3O5/c1-14-2-5-17(6-3-14)31-18-8-9-25-16(10-18)11-22(29,21(27)28)19(24)13-30-20-7-4-15(23)12-26-20/h4,7-10,12,14,17,19,29H,2-3,5-6,11,13,24H2,1H3,(H,27,28)/t14?,17?,19-,22+/m0/s1
InChIKeyAOFAGXGTSSPBTM-UCQMRJNNSA-N
MW433.48 g/mol
LogP2.34
Rot. Bonds9

About (2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid

(2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (PubChem CID 118549470) has the molecular formula C22H28FN3O5 and a molecular weight of 433.48 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
PubChem CID118549470
Molecular FormulaC22H28FN3O5
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name(2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)COc3ccc(F)cn3)c2)CC1
InChIInChI=1S/C22H28FN3O5/c1-14-2-5-17(6-3-14)31-18-8-9-25-16(10-18)11-22(29,21(27)28)19(24)13-30-20-7-4-15(23)12-26-20/h4,7-10,12,14,17,19,29H,2-3,5-6,11,13,24H2,1H3,(H,27,28)/t14?,17?,19-,22+/m0/s1
InChIKeyAOFAGXGTSSPBTM-UCQMRJNNSA-N
XLogP2.34
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The IUPAC name of (2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (CID 118549470) is (2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The canonical SMILES for (2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is CC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)COc3ccc(F)cn3)c2)CC1.
What is the InChIKey of (2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The InChIKey is AOFAGXGTSSPBTM-UCQMRJNNSA-N. The full InChI is InChI=1S/C22H28FN3O5/c1-14-2-5-17(6-3-14)31-18-8-9-25-16(10-18)11-22(29,21(27)28)19(24)13-30-20-7-4-15(23)12-26-20/h4,7-10,12,14,17,19,29H,2-3,5-6,11,13,24H2,1H3,(H,27,28)/t14?,17?,19-,22+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
(2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid has a molecular weight of 433.48 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-4-[(5-fluoro-2-pyridinyl)oxy]-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is sourced from PubChem (CID 118549470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).