2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid

C31H34N2O7 — CID 127255452

About 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid

2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid (PubChem CID 127255452) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid
• PubChem CID: 127255452
• Molecular Formula: C31H34N2O7
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.24
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid
• SMILES: COc1ccc(CN(CC(=O)O)C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c(OC)c1
• InChI: InChI=1S/C31H34N2O7/c1-19(2)29(30(36)33(17-28(34)35)16-20-13-14-21(38-3)15-27(20)39-4)32-31(37)40-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-15,19,26,29H,16-18H2,1-4H3,(H,32,37)(H,34,35)/t29-/m0/s1
• InChIKey: LANCXFNUCKCAAZ-LJAQVGFWSA-N
• XLogP: 4.68
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid?

The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid (CID 127255452) is 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid?

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid is COc1ccc(CN(CC(=O)O)C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)c(OC)c1.

What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid?

The InChIKey is LANCXFNUCKCAAZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-19(2)29(30(36)33(17-28(34)35)16-20-13-14-21(38-3)15-27(20)39-4)32-31(37)40-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-15,19,26,29H,16-18H2,1-4H3,(H,32,37)(H,34,35)/t29-/m0/s1.

What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid?

2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid has a molecular weight of 546.62 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 127255452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).