(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid

C24H28N2O6 — CID 10906312

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 10906312) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid
• PubChem CID: 10906312
• Molecular Formula: C24H28N2O6
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.19
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](C[C@H]1CN(C(=O)OCc2ccccc2)c2ccccc21)C(=O)O
• InChI: InChI=1S/C24H28N2O6/c1-24(2,3)32-22(29)25-19(21(27)28)13-17-14-26(20-12-8-7-11-18(17)20)23(30)31-15-16-9-5-4-6-10-16/h4-12,17,19H,13-15H2,1-3H3,(H,25,29)(H,27,28)/t17-,19-/m0/s1
• InChIKey: PAEZUBCAFLBVNY-HKUYNNGSSA-N
• XLogP: 4.30
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid (CID 10906312) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](C[C@H]1CN(C(=O)OCc2ccccc2)c2ccccc21)C(=O)O.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid?

The InChIKey is PAEZUBCAFLBVNY-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-24(2,3)32-22(29)25-19(21(27)28)13-17-14-26(20-12-8-7-11-18(17)20)23(30)31-15-16-9-5-4-6-10-16/h4-12,17,19H,13-15H2,1-3H3,(H,25,29)(H,27,28)/t17-,19-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-1-phenylmethoxycarbonyl-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 10906312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).