(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid

C27H33NO6 — CID 22093352

IUPAC(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
SMILESCOc1cccc(OCC2CCC2)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CCCO2)C(=O)O)cc1
InChIInChI=1S/C27H33NO6/c1-27(14-5-15-34-27)26(31)28-21(25(29)30)16-18-10-12-20(13-11-18)24-22(32-2)8-4-9-23(24)33-17-19-6-3-7-19/h4,8-13,19,21H,3,5-7,14-17H2,1-2H3,(H,28,31)(H,29,30)/t21-,27+/m0/s1
InChIKeyXJJMSGPVTADNAY-KDYSTLNUSA-N
MW467.56 g/mol
LogP4.22
Rot. Bonds10

About (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid

(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid (PubChem CID 22093352) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
PubChem CID22093352
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
SMILESCOc1cccc(OCC2CCC2)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CCCO2)C(=O)O)cc1
InChIInChI=1S/C27H33NO6/c1-27(14-5-15-34-27)26(31)28-21(25(29)30)16-18-10-12-20(13-11-18)24-22(32-2)8-4-9-23(24)33-17-19-6-3-7-19/h4,8-13,19,21H,3,5-7,14-17H2,1-2H3,(H,28,31)(H,29,30)/t21-,27+/m0/s1
InChIKeyXJJMSGPVTADNAY-KDYSTLNUSA-N
XLogP4.22
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid (CID 22093352) is (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid is COc1cccc(OCC2CCC2)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CCCO2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid?
The InChIKey is XJJMSGPVTADNAY-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H33NO6/c1-27(14-5-15-34-27)26(31)28-21(25(29)30)16-18-10-12-20(13-11-18)24-22(32-2)8-4-9-23(24)33-17-19-6-3-7-19/h4,8-13,19,21H,3,5-7,14-17H2,1-2H3,(H,28,31)(H,29,30)/t21-,27+/m0/s1.
What are the key properties of (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid has a molecular weight of 467.56 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22093352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).