2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid

C13H14N2O3S — CID 43386022

IUPAC2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid
SMILESNC(CSCc1cc(-c2ccccc2)no1)C(=O)O
InChIInChI=1S/C13H14N2O3S/c14-11(13(16)17)8-19-7-10-6-12(15-18-10)9-4-2-1-3-5-9/h1-6,11H,7-8,14H2,(H,16,17)
InChIKeyFRIOPMTUESRTAU-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.99
Rot. Bonds6

About 2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid

2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid (PubChem CID 43386022) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid
PubChem CID43386022
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid
SMILESNC(CSCc1cc(-c2ccccc2)no1)C(=O)O
InChIInChI=1S/C13H14N2O3S/c14-11(13(16)17)8-19-7-10-6-12(15-18-10)9-4-2-1-3-5-9/h1-6,11H,7-8,14H2,(H,16,17)
InChIKeyFRIOPMTUESRTAU-UHFFFAOYSA-N
XLogP1.99
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 107773667
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
(3-phenyl-1,2-oxazol-5-yl)methanesulfinic acid
CID 165450453
3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 79133760
2-amino-3-(1,2-oxazol-4-ylmethylsulfanyl)propanoic acid
CID 60869400
5-(phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808
ethyl 3-oxo-4-(3-phenyl-1,2-oxazol-5-yl)butanoate
CID 58032908
5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 37136387
3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43213313
(2R)-2-amino-3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 61141918
2-amino-N-methyl-N-[5-(3-phenyl-1,2-oxazol-5-yl)pentyl]pentanamide
CID 119314299
(2R)-2-amino-3-(4-chlorophenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide;hydrochloride
CID 154895539

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid (CID 43386022) is 2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid is NC(CSCc1cc(-c2ccccc2)no1)C(=O)O.
What is the InChIKey of 2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid?
The InChIKey is FRIOPMTUESRTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-11(13(16)17)8-19-7-10-6-12(15-18-10)9-4-2-1-3-5-9/h1-6,11H,7-8,14H2,(H,16,17).
What are the key properties of 2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid?
2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid has a molecular weight of 278.33 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 43386022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).