(2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid

C12H21NO4S — CID 121230568

IUPAC(2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid
SMILESCS[C@H](C(=O)O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-7-5-6-8(13)9(18-4)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyPYGDVCFLHAQPLF-GKAPJAKFSA-N
MW275.37 g/mol
LogP2.20
Rot. Bonds3

About (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid

(2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid (PubChem CID 121230568) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid
PubChem CID121230568
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid
SMILESCS[C@H](C(=O)O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-7-5-6-8(13)9(18-4)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyPYGDVCFLHAQPLF-GKAPJAKFSA-N
XLogP2.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid?
The IUPAC name of (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid (CID 121230568) is (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid.
What is the SMILES notation for (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid?
The canonical SMILES for (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid is CS[C@H](C(=O)O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid?
The InChIKey is PYGDVCFLHAQPLF-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-12(2,3)17-11(16)13-7-5-6-8(13)9(18-4)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid?
(2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid has a molecular weight of 275.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylsulfanylacetic acid is sourced from PubChem (CID 121230568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).