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

C17H27N3O6 — CID 22838445

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

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid (PubChem CID 22838445) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
• PubChem CID: 22838445
• Molecular Formula: C17H27N3O6
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.19
• IUPAC Name: (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
• SMILES: CN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)O
• InChI: InChI=1S/C17H27N3O6/c1-16(2,3)25-14(23)19(7)12(13(21)22)8-11-9-20(10-18-11)15(24)26-17(4,5)6/h9-10,12H,8H2,1-7H3,(H,21,22)/t12-/m0/s1
• InChIKey: OMDHNZXOCLBECO-LBPRGKRZSA-N
• XLogP: 2.53
• TPSA: 110.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid (CID 22838445) is (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid is CN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)O.

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

The InChIKey is OMDHNZXOCLBECO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N3O6/c1-16(2,3)25-14(23)19(7)12(13(21)22)8-11-9-20(10-18-11)15(24)26-17(4,5)6/h9-10,12H,8H2,1-7H3,(H,21,22)/t12-/m0/s1.

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

(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 22838445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).