9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate

C27H26N3O8P — CID 71606062

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 71606062) has the molecular formula C27H26N3O8P and a molecular weight of 551.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 71606062
• Molecular Formula: C27H26N3O8P
• Molecular Weight: 551.49 g/mol
• Exact Mass: 551.15
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate
• SMILES: NC(=O)CNC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C27H26N3O8P/c28-25(31)13-29-26(32)23(12-16-9-10-24-17(11-16)14-37-39(34,35)38-24)30-27(33)36-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23H,12-15H2,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t23-/m0/s1
• InChIKey: OTPQZJWRZHTCSM-QHCPKHFHSA-N
• XLogP: 2.75
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate (CID 71606062) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate is NC(=O)CNC(=O)[C@H](Cc1ccc2c(c1)COP(=O)(O)O2)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is OTPQZJWRZHTCSM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26N3O8P/c28-25(31)13-29-26(32)23(12-16-9-10-24-17(11-16)14-37-39(34,35)38-24)30-27(33)36-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23H,12-15H2,(H2,28,31)(H,29,32)(H,30,33)(H,34,35)/t23-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 551.49 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(2-hydroxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-6-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71606062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).