2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid

C12H15NO3S — CID 79326681

IUPAC2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid
SMILESNC(CSC1COC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c13-12(11(14)15,8-17-10-6-16-7-10)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)
InChIKeyZNTPORNERVHECW-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.06
Rot. Bonds5

About 2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid

2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid (PubChem CID 79326681) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid
PubChem CID79326681
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid
SMILESNC(CSC1COC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c13-12(11(14)15,8-17-10-6-16-7-10)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)
InChIKeyZNTPORNERVHECW-UHFFFAOYSA-N
XLogP1.06
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(methylamino)-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoate
CID 79326571
2-amino-2-phenyl-3-sulfanylpropanoic acid
CID 22619315
4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid
CID 116694802
(2S)-2,5-diamino-2-phenylpentanoic acid
CID 7141907
2-amino-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanoic acid
CID 102925740
2,5-diamino-2-phenylpentanoic acid;dihydrochloride
CID 17389596
2-(ethylamino)-3-(oxan-4-ylsulfanyl)-2-phenylpropanamide
CID 62991235
2,2-dimethyl-3-(oxetan-3-ylsulfanyl)propanehydrazide
CID 79631577
2-amino-2-phenyl-3-(4-propan-2-ylpiperidin-1-yl)propanoic acid
CID 103501966
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
2-amino-2-cyclopropyl-3-(oxan-4-ylsulfanyl)propanoic acid
CID 63919087
2-amino-3-pentan-2-yloxy-2-phenylpropanoic acid
CID 102983991

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid?
The IUPAC name of 2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid (CID 79326681) is 2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid.
What is the SMILES notation for 2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid?
The canonical SMILES for 2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid is NC(CSC1COC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid?
The InChIKey is ZNTPORNERVHECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c13-12(11(14)15,8-17-10-6-16-7-10)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15).
What are the key properties of 2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid?
2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(oxetan-3-ylsulfanyl)-2-phenylpropanoic acid is sourced from PubChem (CID 79326681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).