2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid

C15H16N2O4S — CID 119225340

IUPAC2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CSCc1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C15H16N2O4S/c1-10(15(19)20)16-13(18)9-22-8-12-7-21-14(17-12)11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyFKHUHGYOROSABI-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.16
Rot. Bonds7

About 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid

2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid (PubChem CID 119225340) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
PubChem CID119225340
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)CSCc1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C15H16N2O4S/c1-10(15(19)20)16-13(18)9-22-8-12-7-21-14(17-12)11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyFKHUHGYOROSABI-UHFFFAOYSA-N
XLogP2.16
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 119223648
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268
N-(1-hydroxy-2-methylpropan-2-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110001098
N-(2-aminoethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 119385455
N-(4-tert-butylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55629856
2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-[(R)-phenyl(pyridin-2-yl)methyl]acetamide
CID 51958395
N-phenyl-2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]acetamide
CID 55990346
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid
CID 119198322
(2R)-2-[[2-(2-phenyl-1,3-oxazol-4-yl)acetyl]amino]propanamide
CID 94483610
3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
CID 66138932
N-(4-hydroxycyclohexyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110893981
2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 55630083

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid (CID 119225340) is 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid is CC(NC(=O)CSCc1coc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
The InChIKey is FKHUHGYOROSABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-10(15(19)20)16-13(18)9-22-8-12-7-21-14(17-12)11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid?
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid has a molecular weight of 320.37 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119225340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).