(4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

C29H34N2O7S — CID 75409988

About (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 75409988) has the molecular formula C29H34N2O7S and a molecular weight of 554.67 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 75409988
• Molecular Formula: C29H34N2O7S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.21
• IUPAC Name: (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)CSC1(C)C
• InChI: InChI=1S/C29H34N2O7S/c1-28(2,3)38-24(32)14-22(25(33)31-23(26(34)35)16-39-29(31,4)5)30-27(36)37-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-23H,14-16H2,1-5H3,(H,30,36)(H,34,35)/t22-,23-/m0/s1
• InChIKey: NSXZJKRLBJZYCH-GOTSBHOMSA-N
• XLogP: 4.39
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 75409988) is (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)CSC1(C)C.

What is the InChIKey of (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is NSXZJKRLBJZYCH-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H34N2O7S/c1-28(2,3)38-24(32)14-22(25(33)31-23(26(34)35)16-39-29(31,4)5)30-27(36)37-15-21-19-12-8-6-10-17(19)18-11-7-9-13-20(18)21/h6-13,21-23H,14-16H2,1-5H3,(H,30,36)(H,34,35)/t22-,23-/m0/s1.

What are the key properties of (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid?

(4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 554.67 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 75409988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).