2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid

C17H20N2O4S — CID 119198322

IUPAC2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CSCc1coc(-c2ccccc2)n1
InChIInChI=1S/C17H20N2O4S/c1-12(2)19(8-16(21)22)15(20)11-24-10-14-9-23-17(18-14)13-6-4-3-5-7-13/h3-7,9,12H,8,10-11H2,1-2H3,(H,21,22)
InChIKeyYRVBLGMKBSVYRM-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.90
Rot. Bonds8

About 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid

2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid (PubChem CID 119198322) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid
PubChem CID119198322
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CSCc1coc(-c2ccccc2)n1
InChIInChI=1S/C17H20N2O4S/c1-12(2)19(8-16(21)22)15(20)11-24-10-14-9-23-17(18-14)13-6-4-3-5-7-13/h3-7,9,12H,8,10-11H2,1-2H3,(H,21,22)
InChIKeyYRVBLGMKBSVYRM-UHFFFAOYSA-N
XLogP2.90
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-N-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55775493
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
3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
CID 66138932
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 119223648
N-(2-aminoethyl)-N-(2-phenylethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide;hydrochloride
CID 120886769
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-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 81223346
2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propan-1-amine
CID 66224733
3-methyl-1-(2-phenyl-1,3-oxazol-4-yl)butan-2-one
CID 164836493

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid (CID 119198322) is 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)CSCc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid?
The InChIKey is YRVBLGMKBSVYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-12(2)19(8-16(21)22)15(20)11-24-10-14-9-23-17(18-14)13-6-4-3-5-7-13/h3-7,9,12H,8,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid?
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid has a molecular weight of 348.42 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 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]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).