(3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid

C29H33FN2O6 — CID 155348039

IUPAC(3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid
SMILESCCN(Cc1cc(C(=O)Oc2cccc([C@H](O)CC(=O)O)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C
InChIInChI=1S/C29H33FN2O6/c1-6-32(17(2)3)16-20-12-22(18(4)10-23(20)24-13-27(37-5)31-15-25(24)30)29(36)38-21-9-7-8-19(11-21)26(33)14-28(34)35/h7-13,15,17,26,33H,6,14,16H2,1-5H3,(H,34,35)/t26-/m1/s1
InChIKeyHDOUWQOVLDDBET-AREMUKBSSA-N
MW524.59 g/mol
LogP5.16
Rot. Bonds11

About (3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid

(3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid (PubChem CID 155348039) has the molecular formula C29H33FN2O6 and a molecular weight of 524.59 g/mol. Its IUPAC name is (3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid
PubChem CID155348039
Molecular FormulaC29H33FN2O6
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name(3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid
SMILESCCN(Cc1cc(C(=O)Oc2cccc([C@H](O)CC(=O)O)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C
InChIInChI=1S/C29H33FN2O6/c1-6-32(17(2)3)16-20-12-22(18(4)10-23(20)24-13-27(37-5)31-15-25(24)30)29(36)38-21-9-7-8-19(11-21)26(33)14-28(34)35/h7-13,15,17,26,33H,6,14,16H2,1-5H3,(H,34,35)/t26-/m1/s1
InChIKeyHDOUWQOVLDDBET-AREMUKBSSA-N
XLogP5.16
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 ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid?
The IUPAC name of (3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid (CID 155348039) is (3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid?
The canonical SMILES for (3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid is CCN(Cc1cc(C(=O)Oc2cccc([C@H](O)CC(=O)O)c2)c(C)cc1-c1cc(OC)ncc1F)C(C)C.
What is the InChIKey of (3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid?
The InChIKey is HDOUWQOVLDDBET-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33FN2O6/c1-6-32(17(2)3)16-20-12-22(18(4)10-23(20)24-13-27(37-5)31-15-25(24)30)29(36)38-21-9-7-8-19(11-21)26(33)14-28(34)35/h7-13,15,17,26,33H,6,14,16H2,1-5H3,(H,34,35)/t26-/m1/s1.
What are the key properties of (3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid?
(3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid has a molecular weight of 524.59 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[5-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)-2-methylbenzoyl]oxyphenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 155348039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).