(2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid

C33H32N2O11 — CID 68762691

About (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid

(2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid (PubChem CID 68762691) has the molecular formula C33H32N2O11 and a molecular weight of 632.62 g/mol. Its IUPAC name is (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid
• PubChem CID: 68762691
• Molecular Formula: C33H32N2O11
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.20
• IUPAC Name: (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid
• SMILES: COC(=O)[C@H](Cc1ccc(NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H32N2O11/c1-18(36)45-28(29(31(39)40)46-19(2)37)30(38)34-21-14-12-20(13-15-21)16-27(32(41)43-3)35-33(42)44-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-29H,16-17H2,1-3H3,(H,34,38)(H,35,42)(H,39,40)/t27-,28-,29-/m0/s1
• InChIKey: JBIDVTJGTHVWHH-AWCRTANDSA-N
• XLogP: 3.20
• TPSA: 183.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid?

The IUPAC name of (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid (CID 68762691) is (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid?

The canonical SMILES for (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid is COC(=O)[C@H](Cc1ccc(NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid?

The InChIKey is JBIDVTJGTHVWHH-AWCRTANDSA-N. The full InChI is InChI=1S/C33H32N2O11/c1-18(36)45-28(29(31(39)40)46-19(2)37)30(38)34-21-14-12-20(13-15-21)16-27(32(41)43-3)35-33(42)44-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-29H,16-17H2,1-3H3,(H,34,38)(H,35,42)(H,39,40)/t27-,28-,29-/m0/s1.

What are the key properties of (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid?

(2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid has a molecular weight of 632.62 g/mol, XLogP of 3.20, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-diacetyloxy-4-[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 68762691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).