2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid

C16H17N3O5S — CID 119218457

About 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid

2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid (PubChem CID 119218457) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
• PubChem CID: 119218457
• Molecular Formula: C16H17N3O5S
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.09
• IUPAC Name: 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
• SMILES: Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2CC(=O)O)no1
• InChI: InChI=1S/C16H17N3O5S/c1-10-6-13(19-24-10)18-15(21)9-25-8-14(20)17-12-5-3-2-4-11(12)7-16(22)23/h2-6H,7-9H2,1H3,(H,17,20)(H,22,23)(H,18,19,21)
• InChIKey: AWAUPQRJMGXPBA-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 121.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.40
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid?

The IUPAC name of 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid (CID 119218457) is 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid is Cc1cc(NC(=O)CSCC(=O)Nc2ccccc2CC(=O)O)no1.

What is the InChIKey of 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid?

The InChIKey is AWAUPQRJMGXPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-10-6-13(19-24-10)18-15(21)9-25-8-14(20)17-12-5-3-2-4-11(12)7-16(22)23/h2-6H,7-9H2,1H3,(H,17,20)(H,22,23)(H,18,19,21).

What are the key properties of 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid?

2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid has a molecular weight of 363.40 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 119218457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).