(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid

C20H24N2O5S — CID 175590603

IUPAC(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid
SMILESCc1cc(CS(=O)(=O)N[C@H]2CCN(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-15-11-17(7-8-19(15)27-13-16-5-3-2-4-6-16)14-28(25,26)21-18-9-10-22(12-18)20(23)24/h2-8,11,18,21H,9-10,12-14H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyQSDZXBXQEMKKEX-SFHVURJKSA-N
MW404.49 g/mol
LogP2.75
Rot. Bonds7

About (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid

(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid (PubChem CID 175590603) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid
PubChem CID175590603
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid
SMILESCc1cc(CS(=O)(=O)N[C@H]2CCN(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C20H24N2O5S/c1-15-11-17(7-8-19(15)27-13-16-5-3-2-4-6-16)14-28(25,26)21-18-9-10-22(12-18)20(23)24/h2-8,11,18,21H,9-10,12-14H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyQSDZXBXQEMKKEX-SFHVURJKSA-N
XLogP2.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 166967917
benzyl N-[2-[2-[(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]-2-oxopyrrolidin-1-yl]ethoxy]ethyl]carbamate
CID 175590611
1-phenyl-N-(1-propanoylpiperidin-4-yl)methanesulfonamide
CID 110819188
N-(1-benzoylpiperidin-3-yl)-1-(3,4-dichlorophenyl)methanesulfonamide
CID 56581732
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
(3R)-3-[(5-amino-2-methoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylic acid
CID 68799883
2-(3-methyl-4-phenylmethoxyphenyl)acetamide
CID 67539296
N-(1-butanoylpiperidin-4-yl)-1-(3-methylphenyl)methanesulfonamide
CID 110819327
benzyl N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108564276
N-(1-benzylpyrrolidin-3-yl)-1-(3,4-dichlorophenyl)methanesulfonamide
CID 56581910
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629704

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid (CID 175590603) is (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid is Cc1cc(CS(=O)(=O)N[C@H]2CCN(C(=O)O)C2)ccc1OCc1ccccc1.
What is the InChIKey of (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is QSDZXBXQEMKKEX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-15-11-17(7-8-19(15)27-13-16-5-3-2-4-6-16)14-28(25,26)21-18-9-10-22(12-18)20(23)24/h2-8,11,18,21H,9-10,12-14H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid?
(3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 404.49 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-methyl-4-phenylmethoxyphenyl)methylsulfonylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175590603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).