(2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid

C31H36O6 — CID 10029122

IUPAC(2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid
SMILESCOc1ccc(C[C@H](C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C31H36O6/c1-31(2,3)37-30(34)26(18-22-13-16-27(35-4)28(19-22)36-5)20-25(29(32)33)17-21-11-14-24(15-12-21)23-9-7-6-8-10-23/h6-16,19,25-26H,17-18,20H2,1-5H3,(H,32,33)/t25-,26-/m1/s1
InChIKeyOERDJKCGJRVAHG-CLJLJLNGSA-N
MW504.62 g/mol
LogP6.20
Rot. Bonds11

About (2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid

(2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid (PubChem CID 10029122) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is (2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid
PubChem CID10029122
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name(2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid
SMILESCOc1ccc(C[C@H](C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C31H36O6/c1-31(2,3)37-30(34)26(18-22-13-16-27(35-4)28(19-22)36-5)20-25(29(32)33)17-21-11-14-24(15-12-21)23-9-7-6-8-10-23/h6-16,19,25-26H,17-18,20H2,1-5H3,(H,32,33)/t25-,26-/m1/s1
InChIKeyOERDJKCGJRVAHG-CLJLJLNGSA-N
XLogP6.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
tert-butyl 2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 103522391
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
CID 67389113
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate
CID 97308678
2-[(3,4-dimethoxyphenyl)methyl]-3-(dimethylamino)-1-phenylpropan-1-one
CID 117067752
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid?
The IUPAC name of (2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid (CID 10029122) is (2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid.
What is the SMILES notation for (2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid?
The canonical SMILES for (2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid is COc1ccc(C[C@H](C[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of (2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid?
The InChIKey is OERDJKCGJRVAHG-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H36O6/c1-31(2,3)37-30(34)26(18-22-13-16-27(35-4)28(19-22)36-5)20-25(29(32)33)17-21-11-14-24(15-12-21)23-9-7-6-8-10-23/h6-16,19,25-26H,17-18,20H2,1-5H3,(H,32,33)/t25-,26-/m1/s1.
What are the key properties of (2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid?
(2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid has a molecular weight of 504.62 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 10029122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).