(2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid

C33H42N2O10 — CID 172529663

About (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid (PubChem CID 172529663) has the molecular formula C33H42N2O10 and a molecular weight of 626.70 g/mol. Its IUPAC name is (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid
• PubChem CID: 172529663
• Molecular Formula: C33H42N2O10
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.28
• IUPAC Name: (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)NC[C@H](O)[C@]1(O)[C@@H]([C@H]2COC(C)(C)O2)OC1(C)C)C(=O)O
• InChI: InChI=1S/C33H42N2O10/c1-31(2)33(41,28(45-31)25-18-43-32(3,4)44-25)26(36)16-34-27(37)15-14-24(29(38)39)35(5)30(40)42-17-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,23-26,28,36,41H,14-18H2,1-5H3,(H,34,37)(H,38,39)/t24-,25+,26-,28+,33-/m0/s1
• InChIKey: HNSQCTWOCYAWFO-VDSXSCFUSA-N
• XLogP: 2.64
• TPSA: 164.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid (CID 172529663) is (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCC(=O)NC[C@H](O)[C@]1(O)[C@@H]([C@H]2COC(C)(C)O2)OC1(C)C)C(=O)O.

What is the InChIKey of (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid?

The InChIKey is HNSQCTWOCYAWFO-VDSXSCFUSA-N. The full InChI is InChI=1S/C33H42N2O10/c1-31(2)33(41,28(45-31)25-18-43-32(3,4)44-25)26(36)16-34-27(37)15-14-24(29(38)39)35(5)30(40)42-17-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,23-26,28,36,41H,14-18H2,1-5H3,(H,34,37)(H,38,39)/t24-,25+,26-,28+,33-/m0/s1.

What are the key properties of (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid?

(2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid has a molecular weight of 626.70 g/mol, XLogP of 2.64, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-2-[(3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethyloxetan-3-yl]-2-hydroxyethyl]amino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 172529663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).