2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid

C12H18N2O4S — CID 19025733

About 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 19025733) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
• PubChem CID: 19025733
• Molecular Formula: C12H18N2O4S
• Molecular Weight: 286.35 g/mol
• Exact Mass: 286.10
• IUPAC Name: 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid
• SMILES: CN(C(=O)OC(C)(C)C)C(Cc1cscn1)C(=O)O
• InChI: InChI=1S/C12H18N2O4S/c1-12(2,3)18-11(17)14(4)9(10(15)16)5-8-6-19-7-13-8/h6-7,9H,5H2,1-4H3,(H,15,16)
• InChIKey: OJBQRKRJFYYXFG-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.35
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?

The IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid (CID 19025733) is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid.

What is the SMILES notation for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?

The canonical SMILES for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid is CN(C(=O)OC(C)(C)C)C(Cc1cscn1)C(=O)O.

What is the InChIKey of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?

The InChIKey is OJBQRKRJFYYXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-12(2,3)18-11(17)14(4)9(10(15)16)5-8-6-19-7-13-8/h6-7,9H,5H2,1-4H3,(H,15,16).

What are the key properties of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid?

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 19025733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).