(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid

C18H20O4 — CID 96839766

IUPAC(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)(C(=O)O)[C@H](O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H20O4/c1-18(2,17(20)21)16(19)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyGCTLDDCFPJNPJU-MRXNPFEDSA-N
MW300.35 g/mol
LogP3.41
Rot. Bonds6

About (3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid

(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 96839766) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID96839766
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)(C(=O)O)[C@H](O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H20O4/c1-18(2,17(20)21)16(19)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyGCTLDDCFPJNPJU-MRXNPFEDSA-N
XLogP3.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3R)-3-hydroxy-2-methyl-2-phenyl-3-(4-phenylmethoxyphenyl)propanoate
CID 95654466
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
3-hydroxy-2,2-dimethyl-N-(2-methyl-2-pyridin-4-ylpropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 167753777
3-[(4-cyanobenzoyl)amino]-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10812449
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
2-hydroxy-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 67301593
4-phenylmethoxybenzoic acid
CID 68896574
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid (CID 96839766) is (3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid is CC(C)(C(=O)O)[C@H](O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is GCTLDDCFPJNPJU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20O4/c1-18(2,17(20)21)16(19)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11,16,19H,12H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid?
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 96839766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).