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

C16H18N2O4S — CID 119223648

IUPAC2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSCc1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-2-13(16(20)21)18-14(19)10-23-9-12-8-22-15(17-12)11-6-4-3-5-7-11/h3-8,13H,2,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyZQIIBCLOLVNSOB-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.55
Rot. Bonds8

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

2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 119223648) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
PubChem CID119223648
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSCc1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C16H18N2O4S/c1-2-13(16(20)21)18-14(19)10-23-9-12-8-22-15(17-12)11-6-4-3-5-7-11/h3-8,13H,2,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyZQIIBCLOLVNSOB-UHFFFAOYSA-N
XLogP2.55
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.55
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]propanoic acid
CID 119225340
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268
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
N-(1-hydroxy-2-methylpropan-2-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110001098
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
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
2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-N-(2-pyridin-2-ylethyl)acetamide
CID 87000849
N-[(2-ethoxy-3-pyridinyl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55774452
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid
CID 119198322

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid (CID 119223648) is 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid is CCC(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]butanoic acid?
The InChIKey is ZQIIBCLOLVNSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-2-13(16(20)21)18-14(19)10-23-9-12-8-22-15(17-12)11-6-4-3-5-7-11/h3-8,13H,2,9-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid?
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 334.40 g/mol, XLogP of 2.55, 8 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]butanoic acid is sourced from PubChem (CID 119223648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).