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

C18H21FN2O6 — CID 130184960

IUPAC(2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid
SMILESCOc1cc(F)cc(OC[C@H](N)[C@](O)(Cc2cc(OC)ccn2)C(=O)O)c1
InChIInChI=1S/C18H21FN2O6/c1-25-13-3-4-21-12(7-13)9-18(24,17(22)23)16(20)10-27-15-6-11(19)5-14(8-15)26-2/h3-8,16,24H,9-10,20H2,1-2H3,(H,22,23)/t16-,18+/m0/s1
InChIKeyWPKFUYCRIZXTFJ-FUHWJXTLSA-N
MW380.37 g/mol
LogP1.00
Rot. Bonds9

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

(2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid (PubChem CID 130184960) has the molecular formula C18H21FN2O6 and a molecular weight of 380.37 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid
PubChem CID130184960
Molecular FormulaC18H21FN2O6
Molecular Weight380.37 g/mol
Exact Mass380.14
IUPAC Name(2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid
SMILESCOc1cc(F)cc(OC[C@H](N)[C@](O)(Cc2cc(OC)ccn2)C(=O)O)c1
InChIInChI=1S/C18H21FN2O6/c1-25-13-3-4-21-12(7-13)9-18(24,17(22)23)16(20)10-27-15-6-11(19)5-14(8-15)26-2/h3-8,16,24H,9-10,20H2,1-2H3,(H,22,23)/t16-,18+/m0/s1
InChIKeyWPKFUYCRIZXTFJ-FUHWJXTLSA-N
XLogP1.00
TPSA124.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 51.00
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-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid?
The IUPAC name of (2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid (CID 130184960) is (2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid?
The canonical SMILES for (2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid is COc1cc(F)cc(OC[C@H](N)[C@](O)(Cc2cc(OC)ccn2)C(=O)O)c1.
What is the InChIKey of (2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid?
The InChIKey is WPKFUYCRIZXTFJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H21FN2O6/c1-25-13-3-4-21-12(7-13)9-18(24,17(22)23)16(20)10-27-15-6-11(19)5-14(8-15)26-2/h3-8,16,24H,9-10,20H2,1-2H3,(H,22,23)/t16-,18+/m0/s1.
What are the key properties of (2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid?
(2R,3S)-3-amino-4-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid has a molecular weight of 380.37 g/mol, XLogP of 1.00, 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-(3-fluoro-5-methoxyphenoxy)-2-hydroxy-2-[(4-methoxy-2-pyridinyl)methyl]butanoic acid is sourced from PubChem (CID 130184960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).