methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate

C19H28N2O5S — CID 164674310

IUPACmethyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C19H28N2O5S/c1-12(2)17(19(23)26-5)20-18(22)16-11-8-14(4)21(16)27(24,25)15-9-6-13(3)7-10-15/h6-7,9-10,12,14,16-17H,8,11H2,1-5H3,(H,20,22)/t14-,16+,17+/m1/s1
InChIKeyMPOYMWWUFUEOOL-PVAVHDDUSA-N
MW396.51 g/mol
LogP1.85
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 164674310) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate
PubChem CID164674310
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C19H28N2O5S/c1-12(2)17(19(23)26-5)20-18(22)16-11-8-14(4)21(16)27(24,25)15-9-6-13(3)7-10-15/h6-7,9-10,12,14,16-17H,8,11H2,1-5H3,(H,20,22)/t14-,16+,17+/m1/s1
InChIKeyMPOYMWWUFUEOOL-PVAVHDDUSA-N
XLogP1.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate with MolForge

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Related Compounds

methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate
CID 3752598
3-methyl-2-[[(2S)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carbonyl]amino]butanoic acid
CID 11349564
methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 69463191
methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate
CID 135196630
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
CID 100958577
methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate
CID 86585058
(2R)-3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoic acid
CID 119369114
methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
CID 55942554
1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]ethanone
CID 122489491
methyl 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoate
CID 43423217
(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine;(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid
CID 158618436

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate (CID 164674310) is methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is MPOYMWWUFUEOOL-PVAVHDDUSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-12(2)17(19(23)26-5)20-18(22)16-11-8-14(4)21(16)27(24,25)15-9-6-13(3)7-10-15/h6-7,9-10,12,14,16-17H,8,11H2,1-5H3,(H,20,22)/t14-,16+,17+/m1/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 396.51 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S,5R)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 164674310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).