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

C27H33NO6 — CID 70074021

IUPAC(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
SMILESCOc1cccc(OCC2CCC2)c1-c1ccc(C[C@H](NC(=O)C2(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-LWAJAQLZSA-N
MW467.56 g/mol
LogP4.22
Rot. Bonds10

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

(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid (PubChem CID 70074021) 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-[(2-methyloxolane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
PubChem CID70074021
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
SMILESCOc1cccc(OCC2CCC2)c1-c1ccc(C[C@H](NC(=O)C2(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-LWAJAQLZSA-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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Related Compounds

(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
CID 22093352
(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70073296
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid
CID 22093331
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
CID 142344091
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)amino]propanoic acid
CID 22952127
(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70179602
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid
CID 22898628
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 102246435
(2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 146233514
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 20726167
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-2-[[(2Z)-2-cyclohexyl-2-methoxyiminoacetyl]amino]-3-[4-[2,6-dimethoxy-4-(methylsulfanylmethyl)phenyl]phenyl]propanoic acid
CID 143079617

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid (CID 70074021) is (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid is COc1cccc(OCC2CCC2)c1-c1ccc(C[C@H](NC(=O)C2(C)CCCO2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
The InChIKey is XJJMSGPVTADNAY-LWAJAQLZSA-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-[(2-methyloxolane-2-carbonyl)amino]propanoic acid?
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(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-[(2-methyloxolane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70074021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).