(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid

C14H25NO4S — CID 11522334

IUPAC(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
SMILESCS[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4S/c1-9(12(16)17)11(20-5)10-7-6-8-15(10)13(18)19-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,16,17)/t9-,10+,11-/m1/s1
InChIKeyIUFDGCRHGITMIM-OUAUKWLOSA-N
MW303.42 g/mol
LogP2.84
Rot. Bonds4

About (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid

(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid (PubChem CID 11522334) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
PubChem CID11522334
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
SMILESCS[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4S/c1-9(12(16)17)11(20-5)10-7-6-8-15(10)13(18)19-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,16,17)/t9-,10+,11-/m1/s1
InChIKeyIUFDGCRHGITMIM-OUAUKWLOSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[2-(2-Hydroxy-2-methylheptyl)sulfanyl-5-oxopyrrolidin-1-yl]heptanoic acid
CID 13519824
2-(2-Carboxy-1-methylsulfanylpropyl)pyrrolidine-1-carboxylic acid
CID 22717766
3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
CID 22717833
tert-butyl (2S)-2-(3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 25178489
tert-butyl (2S)-2-[(1R,2R)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 58660107
tert-butyl (2S)-2-[(1R,2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 58660108
(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate
CID 58660112
tert-butyl (2S)-2-[(1R,2S)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 59646243
tert-butyl (2S)-2-[(1R,2R)-3-ethoxy-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 59646244
3-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}-2-methylpropanoic acid
CID 68062405
tert-butyl (2S)-2-[3-ethoxy-2-(methylsulfanylmethyl)-3-oxopropyl]pyrrolidine-1-carboxylate
CID 69183953
(2S,3R)-2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid
CID 69221872

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
The IUPAC name of (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid (CID 11522334) is (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
The canonical SMILES for (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid is CS[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
The InChIKey is IUFDGCRHGITMIM-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-9(12(16)17)11(20-5)10-7-6-8-15(10)13(18)19-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,16,17)/t9-,10+,11-/m1/s1.
What are the key properties of (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid?
(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid has a molecular weight of 303.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 11522334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).