2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid

C₂₇H₃₉FN₂O₆ — CID 175177118

About 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid (PubChem CID 175177118) has the molecular formula C₂₇H₃₉FN₂O₆ and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid
• PubChem CID: 175177118
• Molecular Formula: C₂₇H₃₉FN₂O₆
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.28
• IUPAC Name: 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid
• SMILES: C=C(C)N(CCCC(C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]1C[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C27H39FN2O6/c1-17(2)29(22-16-20(22)18-11-13-19(28)14-12-18)15-9-10-21(23(31)32)30(24(33)35-26(3,4)5)25(34)36-27(6,7)8/h11-14,20-22H,1,9-10,15-16H2,2-8H3,(H,31,32)/t20-,21?,22+/m0/s1
• InChIKey: KZSMRASRZVQJID-JAFNVKOHSA-N
• XLogP: 5.92
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid?

The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid (CID 175177118) is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid.

What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid?

The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid is C=C(C)N(CCCC(C(=O)O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]1C[C@H]1c1ccc(F)cc1.

What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid?

The InChIKey is KZSMRASRZVQJID-JAFNVKOHSA-N. The full InChI is InChI=1S/C27H39FN2O6/c1-17(2)29(22-16-20(22)18-11-13-19(28)14-12-18)15-9-10-21(23(31)32)30(24(33)35-26(3,4)5)25(34)36-27(6,7)8/h11-14,20-22H,1,9-10,15-16H2,2-8H3,(H,31,32)/t20-,21?,22+/m0/s1.

What are the key properties of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid?

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid has a molecular weight of 506.62 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-1-en-2-ylamino]pentanoic acid is sourced from PubChem (CID 175177118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175177118 — identifiers, structure, computed properties (public domain)

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