(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid

C27H29N3O5 — CID 102246435

IUPAC(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@H]2CCCN2c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C27H29N3O5/c1-34-23-8-3-9-24(35-2)25(23)19-12-10-18(11-13-19)16-21(27(32)33)29-26(31)22-7-5-15-30(22)20-6-4-14-28-17-20/h3-4,6,8-14,17,21-22H,5,7,15-16H2,1-2H3,(H,29,31)(H,32,33)/t21-,22+/m0/s1
InChIKeyGMZQXSJOGNIVAK-FCHUYYIVSA-N
MW475.55 g/mol
LogP3.55
Rot. Bonds9

About (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 102246435) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID102246435
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Name(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@H]2CCCN2c2cccnc2)C(=O)O)cc1
InChIInChI=1S/C27H29N3O5/c1-34-23-8-3-9-24(35-2)25(23)19-12-10-18(11-13-19)16-21(27(32)33)29-26(31)22-7-5-15-30(22)20-6-4-14-28-17-20/h3-4,6,8-14,17,21-22H,5,7,15-16H2,1-2H3,(H,29,31)(H,32,33)/t21-,22+/m0/s1
InChIKeyGMZQXSJOGNIVAK-FCHUYYIVSA-N
XLogP3.55
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
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-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid
CID 22093331
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 20726167
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
CID 142344091
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20793889
(2S)-N-[(2S)-1-hydroxy-3-pyridin-4-ylpropan-2-yl]-1-phenylpyrrolidine-2-carboxamide
CID 124734809
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
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)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 102246435) is (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@H]2CCCN2c2cccnc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is GMZQXSJOGNIVAK-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-34-23-8-3-9-24(35-2)25(23)19-12-10-18(11-13-19)16-21(27(32)33)29-26(31)22-7-5-15-30(22)20-6-4-14-28-17-20/h3-4,6,8-14,17,21-22H,5,7,15-16H2,1-2H3,(H,29,31)(H,32,33)/t21-,22+/m0/s1.
What are the key properties of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 475.55 g/mol, XLogP of 3.55, 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-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 102246435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).