(2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid

C28H36N2O4 — CID 155633155

About (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid

(2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid (PubChem CID 155633155) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid
• PubChem CID: 155633155
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid
• SMILES: CC(C)(C)OC(=O)N(CC1(CN[C@@H](Cc2ccccc2)C(=O)O)CC1)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C28H36N2O4/c1-27(2,3)34-26(33)30(24-17-22(24)21-12-8-5-9-13-21)19-28(14-15-28)18-29-23(25(31)32)16-20-10-6-4-7-11-20/h4-13,22-24,29H,14-19H2,1-3H3,(H,31,32)/t22-,23-,24+/m0/s1
• InChIKey: NXICMSBKICQMNI-KMDXXIMOSA-N
• XLogP: 4.85
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid (CID 155633155) is (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N(CC1(CN[C@@H](Cc2ccccc2)C(=O)O)CC1)[C@@H]1C[C@H]1c1ccccc1.

What is the InChIKey of (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid?

The InChIKey is NXICMSBKICQMNI-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-27(2,3)34-26(33)30(24-17-22(24)21-12-8-5-9-13-21)19-28(14-15-28)18-29-23(25(31)32)16-20-10-6-4-7-11-20/h4-13,22-24,29H,14-19H2,1-3H3,(H,31,32)/t22-,23-,24+/m0/s1.

What are the key properties of (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid?

(2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid has a molecular weight of 464.61 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 155633155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).