(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid

C27H33NO6 — CID 146673683

About (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid

(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid (PubChem CID 146673683) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
• PubChem CID: 146673683
• Molecular Formula: C27H33NO6
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.23
• IUPAC Name: (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
• SMILES: CCC[C@H](CC(=O)OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C27H33NO6/c1-5-10-17(15-23(29)34-27(2,3)4)24(25(30)31)28-26(32)33-16-22-20-13-8-6-11-18(20)19-12-7-9-14-21(19)22/h6-9,11-14,17,22,24H,5,10,15-16H2,1-4H3,(H,28,32)(H,30,31)/t17-,24+/m1/s1
• InChIKey: CYSIVTIQKPPVAF-OSPHWJPCSA-N
• XLogP: 5.13
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid?

The IUPAC name of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid (CID 146673683) is (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid.

What is the SMILES notation for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid?

The canonical SMILES for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid is CCC[C@H](CC(=O)OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid?

The InChIKey is CYSIVTIQKPPVAF-OSPHWJPCSA-N. The full InChI is InChI=1S/C27H33NO6/c1-5-10-17(15-23(29)34-27(2,3)4)24(25(30)31)28-26(32)33-16-22-20-13-8-6-11-18(20)19-12-7-9-14-21(19)22/h6-9,11-14,17,22,24H,5,10,15-16H2,1-4H3,(H,28,32)(H,30,31)/t17-,24+/m1/s1.

What are the key properties of (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid?

(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid has a molecular weight of 467.56 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid is sourced from PubChem (CID 146673683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).