prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate

C28H31N3O8 — CID 171841898

About prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate

prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate (PubChem CID 171841898) has the molecular formula C28H31N3O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate
• PubChem CID: 171841898
• Molecular Formula: C28H31N3O8
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.21
• IUPAC Name: prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate
• SMILES: C=CCOC(=O)CC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCOC(C)=O
• InChI: InChI=1S/C28H31N3O8/c1-3-14-37-26(34)13-12-24(27(35)30-17-39-18(2)32)31-25(33)15-29-28(36)38-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h3-11,23-24H,1,12-17H2,2H3,(H,29,36)(H,30,35)(H,31,33)/t24-/m0/s1
• InChIKey: DTUZTHGXVLHCEZ-DEOSSOPVSA-N
• XLogP: 2.16
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate?

The IUPAC name of prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate (CID 171841898) is prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate.

What is the SMILES notation for prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate?

The canonical SMILES for prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate is C=CCOC(=O)CC[C@H](NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCOC(C)=O.

What is the InChIKey of prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate?

The InChIKey is DTUZTHGXVLHCEZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N3O8/c1-3-14-37-26(34)13-12-24(27(35)30-17-39-18(2)32)31-25(33)15-29-28(36)38-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h3-11,23-24H,1,12-17H2,2H3,(H,29,36)(H,30,35)(H,31,33)/t24-/m0/s1.

What are the key properties of prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate?

prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate has a molecular weight of 537.57 g/mol, XLogP of 2.16, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4S)-5-(acetyloxymethylamino)-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoate is sourced from PubChem (CID 171841898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).