2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid

C13H17NO2S — CID 43296865

IUPAC2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid
SMILESCN(C1CCSC1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO2S/c1-14(11-7-8-17-9-11)12(13(15)16)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,16)
InChIKeyNGXBZGZNYYLSTM-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.25
Rot. Bonds4

About 2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid

2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid (PubChem CID 43296865) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid
PubChem CID43296865
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid
SMILESCN(C1CCSC1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C13H17NO2S/c1-14(11-7-8-17-9-11)12(13(15)16)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,16)
InChIKeyNGXBZGZNYYLSTM-UHFFFAOYSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-methyl-3-phenyl-N-(thiolan-3-yl)propanamide
CID 43296719
2-[methyl-(3-methylcyclohexyl)amino]-2-phenylacetic acid
CID 61446146
2-(4-hydroxypiperidin-1-yl)-N-methyl-2-phenyl-N-(thiolan-3-yl)acetamide
CID 75503734
2-[methyl(thiolan-3-yl)amino]-1-phenylethanone
CID 62050593
2-methyl-3-[methyl(thiolan-3-yl)amino]-1-phenylpropan-1-ol
CID 62619338
methyl 2-[cyclopropyl(methyl)amino]-2-phenylacetate
CID 116857387
2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
CID 43296386
2-[[methyl(thiolan-3-yl)carbamoyl]amino]-3-phenylpropanoic acid
CID 61197223
1-(4-methylphenyl)-2-[methyl(thiolan-3-yl)amino]propan-1-one
CID 62051389
2-amino-N-methyl-2-phenyl-N-(thiolan-3-yl)propanamide;hydrochloride
CID 120597645
1-(3-chlorophenyl)-2-[methyl(thiolan-3-yl)amino]propan-1-one
CID 62052545
N-(3-amino-2-methylphenyl)-2-[methyl(thiolan-3-yl)amino]propanamide
CID 43296275

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid?
The IUPAC name of 2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid (CID 43296865) is 2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid?
The canonical SMILES for 2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid is CN(C1CCSC1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid?
The InChIKey is NGXBZGZNYYLSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-14(11-7-8-17-9-11)12(13(15)16)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid?
2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid has a molecular weight of 251.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiolan-3-yl)amino]-2-phenylacetic acid is sourced from PubChem (CID 43296865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).