(2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid

C22H29N3O4 — CID 122553003

About (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid

(2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 122553003) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
• PubChem CID: 122553003
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid
• SMILES: C[C@H](CNC(=O)OC(C)(C)C)C[C@H]1CC1(C(=O)O)c1cn(-c2ccccc2)cn1
• InChI: InChI=1S/C22H29N3O4/c1-15(12-23-20(28)29-21(2,3)4)10-16-11-22(16,19(26)27)18-13-25(14-24-18)17-8-6-5-7-9-17/h5-9,13-16H,10-12H2,1-4H3,(H,23,28)(H,26,27)/t15-,16-,22?/m0/s1
• InChIKey: GQRRLULNZMWDEP-SOOSJGDTSA-N
• XLogP: 3.77
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?

The IUPAC name of (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid (CID 122553003) is (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?

The canonical SMILES for (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is C[C@H](CNC(=O)OC(C)(C)C)C[C@H]1CC1(C(=O)O)c1cn(-c2ccccc2)cn1.

What is the InChIKey of (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?

The InChIKey is GQRRLULNZMWDEP-SOOSJGDTSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15(12-23-20(28)29-21(2,3)4)10-16-11-22(16,19(26)27)18-13-25(14-24-18)17-8-6-5-7-9-17/h5-9,13-16H,10-12H2,1-4H3,(H,23,28)(H,26,27)/t15-,16-,22?/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid?

(2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122553003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).