2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid

C14H25NO4S — CID 69353701

IUPAC2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid
SMILESCSCC(CC1CCC(C(=O)OC(C)(C)C)N1)C(=O)O
InChIInChI=1S/C14H25NO4S/c1-14(2,3)19-13(18)11-6-5-10(15-11)7-9(8-20-4)12(16)17/h9-11,15H,5-8H2,1-4H3,(H,16,17)
InChIKeyIXIKFLPFGYXVON-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.90
Rot. Bonds6

About 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid

2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid (PubChem CID 69353701) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid
PubChem CID69353701
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid
SMILESCSCC(CC1CCC(C(=O)OC(C)(C)C)N1)C(=O)O
InChIInChI=1S/C14H25NO4S/c1-14(2,3)19-13(18)11-6-5-10(15-11)7-9(8-20-4)12(16)17/h9-11,15H,5-8H2,1-4H3,(H,16,17)
InChIKeyIXIKFLPFGYXVON-UHFFFAOYSA-N
XLogP1.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,5S)-5-ethylpyrrolidine-2-carboxylate
CID 70085828
(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
methyl (2S,5R)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 57118426
6-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90725204
sodium;tert-butyl (2S,5R)-5-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]pyrrolidine-2-carboxylate;methanol;2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pentanoic acid;hydroxide
CID 158243709
tert-butyl (2S,5R)-5-ethynylpyrrolidine-2-carboxylate
CID 167731308
tert-butyl (2R,5R)-5-[2-(3-hydroxyphenyl)ethyl]pyrrolidine-2-carboxylate
CID 10402040
tert-butyl 6-methylpiperidine-2-carboxylate
CID 78131880
tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
CID 15837692
tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 66469091
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
[2-methyl-1-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-3-en-2-yl]amino]acetyl]oxypropan-2-yl] (2S,5S)-5-prop-2-enylpyrrolidine-2-carboxylate
CID 140507766

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid?
The IUPAC name of 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid (CID 69353701) is 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid.
What is the SMILES notation for 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid?
The canonical SMILES for 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid is CSCC(CC1CCC(C(=O)OC(C)(C)C)N1)C(=O)O.
What is the InChIKey of 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid?
The InChIKey is IXIKFLPFGYXVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-14(2,3)19-13(18)11-6-5-10(15-11)7-9(8-20-4)12(16)17/h9-11,15H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid?
2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid has a molecular weight of 303.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 69353701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).