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

C14H24NO4S- — CID 58660112

IUPAC(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate
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)/p-1/t9-,10+,11-/m1/s1
InChIKeyIUFDGCRHGITMIM-OUAUKWLOSA-M
MW302.42 g/mol
LogP1.50
Rot. Bonds4

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

(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate (PubChem CID 58660112) has the molecular formula C14H24NO4S- and a molecular weight of 302.42 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate
PubChem CID58660112
Molecular FormulaC14H24NO4S-
Molecular Weight302.42 g/mol
Exact Mass302.14
IUPAC Name(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate
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)/p-1/t9-,10+,11-/m1/s1
InChIKeyIUFDGCRHGITMIM-OUAUKWLOSA-M
XLogP1.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methylsulfanylpropanoate?
The IUPAC name of (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate (CID 58660112) is (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate.
What is the SMILES notation for (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate?
The canonical SMILES for (2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate 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-methylsulfanylpropanoate?
The InChIKey is IUFDGCRHGITMIM-OUAUKWLOSA-M. 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)/p-1/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-methylsulfanylpropanoate?
(2S,3R)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methylsulfanylpropanoate has a molecular weight of 302.42 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-methylsulfanylpropanoate is sourced from PubChem (CID 58660112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).