(2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C39H44N2O11 — CID 46910280

About (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 46910280) has the molecular formula C39H44N2O11 and a molecular weight of 716.78 g/mol. Its IUPAC name is (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• PubChem CID: 46910280
• Molecular Formula: C39H44N2O11
• Molecular Weight: 716.78 g/mol
• Exact Mass: 716.29
• IUPAC Name: (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
• SMILES: C=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(Cc1ccc(OC)cc1OC)[C@@H](CC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H44N2O11/c1-7-18-50-34(42)20-31(40-38(47)51-23-30-28-14-10-8-12-26(28)27-13-9-11-15-29(27)30)36(44)41(22-24-16-17-25(48-5)19-33(24)49-6)32(37(45)46)21-35(43)52-39(2,3)4/h7-17,19,30-32H,1,18,20-23H2,2-6H3,(H,40,47)(H,45,46)/t31-,32-/m0/s1
• InChIKey: GGJIJKACVICRDY-ACHIHNKUSA-N
• XLogP: 5.24
• TPSA: 167.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.78
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 46910280) is (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is C=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(Cc1ccc(OC)cc1OC)[C@@H](CC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

The InChIKey is GGJIJKACVICRDY-ACHIHNKUSA-N. The full InChI is InChI=1S/C39H44N2O11/c1-7-18-50-34(42)20-31(40-38(47)51-23-30-28-14-10-8-12-26(28)27-13-9-11-15-29(27)30)36(44)41(22-24-16-17-25(48-5)19-33(24)49-6)32(37(45)46)21-35(43)52-39(2,3)4/h7-17,19,30-32H,1,18,20-23H2,2-6H3,(H,40,47)(H,45,46)/t31-,32-/m0/s1.

What are the key properties of (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?

(2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 716.78 g/mol, XLogP of 5.24, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,4-dimethoxyphenyl)methyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 46910280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).