(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid

C27H34N2O6 — CID 22093331

IUPAC(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(C)CC(N3CCCC3)CO2)C(=O)O)cc1
InChIInChI=1S/C27H34N2O6/c1-27(16-20(17-35-27)29-13-4-5-14-29)26(32)28-21(25(30)31)15-18-9-11-19(12-10-18)24-22(33-2)7-6-8-23(24)34-3/h6-12,20-21H,4-5,13-17H2,1-3H3,(H,28,32)(H,30,31)/t20?,21-,27?/m0/s1
InChIKeyWOYJNPJSXDQDIR-NOSKCJGJSA-N
MW482.58 g/mol
LogP3.13
Rot. Bonds9

About (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid

(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid (PubChem CID 22093331) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid
PubChem CID22093331
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(C)CC(N3CCCC3)CO2)C(=O)O)cc1
InChIInChI=1S/C27H34N2O6/c1-27(16-20(17-35-27)29-13-4-5-14-29)26(32)28-21(25(30)31)15-18-9-11-19(12-10-18)24-22(33-2)7-6-8-23(24)34-3/h6-12,20-21H,4-5,13-17H2,1-3H3,(H,28,32)(H,30,31)/t20?,21-,27?/m0/s1
InChIKeyWOYJNPJSXDQDIR-NOSKCJGJSA-N
XLogP3.13
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70074021
(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70073296
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
CID 22093352
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-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
CID 142344091
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 102246435
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid
CID 22898628
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 20726167
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 69375454
(2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 146233514

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid (CID 22093331) is (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(C)CC(N3CCCC3)CO2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid?
The InChIKey is WOYJNPJSXDQDIR-NOSKCJGJSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-27(16-20(17-35-27)29-13-4-5-14-29)26(32)28-21(25(30)31)15-18-9-11-19(12-10-18)24-22(33-2)7-6-8-23(24)34-3/h6-12,20-21H,4-5,13-17H2,1-3H3,(H,28,32)(H,30,31)/t20?,21-,27?/m0/s1.
What are the key properties of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid?
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid has a molecular weight of 482.58 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 22093331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).