(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

C34H35N3O7 — CID 175675742

About (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid

(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (PubChem CID 175675742) has the molecular formula C34H35N3O7 and a molecular weight of 597.67 g/mol. Its IUPAC name is (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
• PubChem CID: 175675742
• Molecular Formula: C34H35N3O7
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.25
• IUPAC Name: (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
• SMILES: CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21
• InChI: InChI=1S/C34H35N3O7/c1-34(2,3)44-33(42)37-19-21(22-10-8-9-15-29(22)37)18-28(31(39)40)36-30(38)16-17-35-32(41)43-20-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h4-15,19,27-28H,16-18,20H2,1-3H3,(H,35,41)(H,36,38)(H,39,40)/t28-/m0/s1
• InChIKey: ZNRMITKBTPATJQ-NDEPHWFRSA-N
• XLogP: 5.47
• TPSA: 135.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

The IUPAC name of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid (CID 175675742) is (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

The canonical SMILES for (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21.

What is the InChIKey of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

The InChIKey is ZNRMITKBTPATJQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H35N3O7/c1-34(2,3)44-33(42)37-19-21(22-10-8-9-15-29(22)37)18-28(31(39)40)36-30(38)16-17-35-32(41)43-20-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h4-15,19,27-28H,16-18,20H2,1-3H3,(H,35,41)(H,36,38)(H,39,40)/t28-/m0/s1.

What are the key properties of (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid?

(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid has a molecular weight of 597.67 g/mol, XLogP of 5.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 175675742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).