2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid

C15H21NO3S — CID 106495672

IUPAC2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid
SMILESCNC(CSCC1CCCO1)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-16-15(14(17)18,12-6-3-2-4-7-12)11-20-10-13-8-5-9-19-13/h2-4,6-7,13,16H,5,8-11H2,1H3,(H,17,18)
InChIKeyRTYYDBRXIKPBHZ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.10
Rot. Bonds7

About 2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid

2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid (PubChem CID 106495672) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid
PubChem CID106495672
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid
SMILESCNC(CSCC1CCCO1)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-16-15(14(17)18,12-6-3-2-4-7-12)11-20-10-13-8-5-9-19-13/h2-4,6-7,13,16H,5,8-11H2,1H3,(H,17,18)
InChIKeyRTYYDBRXIKPBHZ-UHFFFAOYSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid
CID 116694719
2-(oxolan-2-ylmethylcarbamoylamino)-2-phenylpropanoic acid
CID 16786304
methyl 2-hydroxy-2-methyl-3-(oxolan-2-ylmethylsulfanyl)propanoate
CID 106493583
2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]benzoic acid
CID 106496404
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051
3-[cyclobutylmethyl(methyl)amino]-2-(methylamino)-2-phenylpropanoic acid
CID 62861208
2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid
CID 106495532
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
2-methyl-N-(oxolan-2-ylmethyl)-2,3-diphenylpropanamide
CID 110299379
methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
CID 106495524
2-(cyclohexylamino)-2-phenylbutanoic acid
CID 60997703
2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 62255455

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid?
The IUPAC name of 2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid (CID 106495672) is 2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid.
What is the SMILES notation for 2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid?
The canonical SMILES for 2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid is CNC(CSCC1CCCO1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid?
The InChIKey is RTYYDBRXIKPBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-16-15(14(17)18,12-6-3-2-4-7-12)11-20-10-13-8-5-9-19-13/h2-4,6-7,13,16H,5,8-11H2,1H3,(H,17,18).
What are the key properties of 2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid?
2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid is sourced from PubChem (CID 106495672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).