(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

C21H24N2O6S — CID 12968250

IUPAC(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H24N2O6S/c1-29-16-9-11-17(12-10-16)30(27,28)23-13-5-8-19(23)20(24)22-18(21(25)26)14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,22,24)(H,25,26)/t18-,19-/m0/s1
InChIKeyMXRQVNFGUBZECQ-OALUTQOASA-N
MW432.50 g/mol
LogP1.66
Rot. Bonds8

About (2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 12968250) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID12968250
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C21H24N2O6S/c1-29-16-9-11-17(12-10-16)30(27,28)23-13-5-8-19(23)20(24)22-18(21(25)26)14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,22,24)(H,25,26)/t18-,19-/m0/s1
InChIKeyMXRQVNFGUBZECQ-OALUTQOASA-N
XLogP1.66
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622
1-(4-methoxyphenyl)sulfonyl-N'-(2-phenylacetyl)pyrrolidine-2-carbohydrazide
CID 42916304
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 18338238
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(3-phenoxyprop-1-ynyl)phenyl]propanoic acid
CID 70052548
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-phenylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 10077612
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119165885

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid (CID 12968250) is (2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is MXRQVNFGUBZECQ-OALUTQOASA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-29-16-9-11-17(12-10-16)30(27,28)23-13-5-8-19(23)20(24)22-18(21(25)26)14-15-6-3-2-4-7-15/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,22,24)(H,25,26)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 432.50 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 12968250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).