(2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid

C29H33FN2O6 — CID 155731051

IUPAC(2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid
SMILESCCN(Cc1cc(C(=O)Oc2cccc([C@H](O)[C@H](C)C(=O)O)c2)ccc1-c1cc(OC)ncc1F)C(C)C
InChIInChI=1S/C29H33FN2O6/c1-6-32(17(2)3)16-21-12-20(10-11-23(21)24-14-26(37-5)31-15-25(24)30)29(36)38-22-9-7-8-19(13-22)27(33)18(4)28(34)35/h7-15,17-18,27,33H,6,16H2,1-5H3,(H,34,35)/t18-,27+/m0/s1
InChIKeyGGZLKKXAHXKPTO-XRHLQHRESA-N
MW524.59 g/mol
LogP5.10
Rot. Bonds11

About (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid

(2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 155731051) has the molecular formula C29H33FN2O6 and a molecular weight of 524.59 g/mol. Its IUPAC name is (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid
PubChem CID155731051
Molecular FormulaC29H33FN2O6
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name(2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid
SMILESCCN(Cc1cc(C(=O)Oc2cccc([C@H](O)[C@H](C)C(=O)O)c2)ccc1-c1cc(OC)ncc1F)C(C)C
InChIInChI=1S/C29H33FN2O6/c1-6-32(17(2)3)16-21-12-20(10-11-23(21)24-14-26(37-5)31-15-25(24)30)29(36)38-22-9-7-8-19(13-22)27(33)18(4)28(34)35/h7-15,17-18,27,33H,6,16H2,1-5H3,(H,34,35)/t18-,27+/m0/s1
InChIKeyGGZLKKXAHXKPTO-XRHLQHRESA-N
XLogP5.10
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid (CID 155731051) is (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid is CCN(Cc1cc(C(=O)Oc2cccc([C@H](O)[C@H](C)C(=O)O)c2)ccc1-c1cc(OC)ncc1F)C(C)C.
What is the InChIKey of (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is GGZLKKXAHXKPTO-XRHLQHRESA-N. The full InChI is InChI=1S/C29H33FN2O6/c1-6-32(17(2)3)16-21-12-20(10-11-23(21)24-14-26(37-5)31-15-25(24)30)29(36)38-22-9-7-8-19(13-22)27(33)18(4)28(34)35/h7-15,17-18,27,33H,6,16H2,1-5H3,(H,34,35)/t18-,27+/m0/s1.
What are the key properties of (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid?
(2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 524.59 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[3-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 155731051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).