(2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H21N3O6 — CID 146313667

About (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 146313667) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 146313667
• Molecular Formula: C18H21N3O6
• Molecular Weight: 375.38 g/mol
• Exact Mass: 375.14
• IUPAC Name: (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2nc(C(N)=O)co2)cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O6/c1-18(2,3)27-17(25)21-12(16(23)24)8-10-4-6-11(7-5-10)15-20-13(9-26-15)14(19)22/h4-7,9,12H,8H2,1-3H3,(H2,19,22)(H,21,25)(H,23,24)/t12-/m0/s1
• InChIKey: ZJIBWBBIJJEYDR-LBPRGKRZSA-N
• XLogP: 1.96
• TPSA: 144.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.38
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 146313667) is (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2nc(C(N)=O)co2)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is ZJIBWBBIJJEYDR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-18(2,3)27-17(25)21-12(16(23)24)8-10-4-6-11(7-5-10)15-20-13(9-26-15)14(19)22/h4-7,9,12H,8H2,1-3H3,(H2,19,22)(H,21,25)(H,23,24)/t12-/m0/s1.

What are the key properties of (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 375.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-carbamoyl-1,3-oxazol-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 146313667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).