(3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid

C16H17FN2O3 — CID 126664331

IUPAC(3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid
SMILESCC(C)Oc1ncc([C@@H](CC(=O)O)c2ccc(F)cc2)cn1
InChIInChI=1S/C16H17FN2O3/c1-10(2)22-16-18-8-12(9-19-16)14(7-15(20)21)11-3-5-13(17)6-4-11/h3-6,8-10,14H,7H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyODAXSGJTEXHKIT-AWEZNQCLSA-N
MW304.32 g/mol
LogP3.01
Rot. Bonds6

About (3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid

(3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid (PubChem CID 126664331) has the molecular formula C16H17FN2O3 and a molecular weight of 304.32 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid
PubChem CID126664331
Molecular FormulaC16H17FN2O3
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name(3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid
SMILESCC(C)Oc1ncc([C@@H](CC(=O)O)c2ccc(F)cc2)cn1
InChIInChI=1S/C16H17FN2O3/c1-10(2)22-16-18-8-12(9-19-16)14(7-15(20)21)11-3-5-13(17)6-4-11/h3-6,8-10,14H,7H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyODAXSGJTEXHKIT-AWEZNQCLSA-N
XLogP3.01
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
2-(2-propan-2-yloxypyrimidin-5-yl)acetic acid
CID 83879723
(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 89304540
(3S)-3-(4-fluorophenyl)-3-(3-methylphenyl)propanoic acid
CID 42073733
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
3-[(4-fluorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3934367
5-amino-5-(4-fluorophenyl)-3-methylpentanoic acid
CID 62935345
3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid
CID 82129491
N-[3,3-bis(4-fluorophenyl)propyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 58769000
3-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 3536820
1,1-bis(4-fluorophenyl)-3-methylbutan-2-one
CID 58378623
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid (CID 126664331) is (3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid is CC(C)Oc1ncc([C@@H](CC(=O)O)c2ccc(F)cc2)cn1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid?
The InChIKey is ODAXSGJTEXHKIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17FN2O3/c1-10(2)22-16-18-8-12(9-19-16)14(7-15(20)21)11-3-5-13(17)6-4-11/h3-6,8-10,14H,7H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid?
(3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid has a molecular weight of 304.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-(2-propan-2-yloxypyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 126664331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).