2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid

C34H36N2O10 — CID 102186861

About 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid

2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid (PubChem CID 102186861) has the molecular formula C34H36N2O10 and a molecular weight of 632.67 g/mol. Its IUPAC name is 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
• PubChem CID: 102186861
• Molecular Formula: C34H36N2O10
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.24
• IUPAC Name: 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
• SMILES: C=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CC(=O)O)Cc1c(OC)cc(OC)cc1OC
• InChI: InChI=1S/C34H36N2O10/c1-5-14-45-32(39)17-28(33(40)36(19-31(37)38)18-26-29(43-3)15-21(42-2)16-30(26)44-4)35-34(41)46-20-27-24-12-8-6-10-22(24)23-11-7-9-13-25(23)27/h5-13,15-16,27-28H,1,14,17-20H2,2-4H3,(H,35,41)(H,37,38)/t28-/m0/s1
• InChIKey: HDLAQZGMYPDPHI-NDEPHWFRSA-N
• XLogP: 4.15
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid (CID 102186861) is 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid is C=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(CC(=O)O)Cc1c(OC)cc(OC)cc1OC.

What is the InChIKey of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?

The InChIKey is HDLAQZGMYPDPHI-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H36N2O10/c1-5-14-45-32(39)17-28(33(40)36(19-31(37)38)18-26-29(43-3)15-21(42-2)16-30(26)44-4)35-34(41)46-20-27-24-12-8-6-10-22(24)23-11-7-9-13-25(23)27/h5-13,15-16,27-28H,1,14,17-20H2,2-4H3,(H,35,41)(H,37,38)/t28-/m0/s1.

What are the key properties of 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid?

2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid has a molecular weight of 632.67 g/mol, XLogP of 4.15, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 102186861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).