(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C32H36N2O6 — CID 175802938

About (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 175802938) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• PubChem CID: 175802938
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C32H36N2O6/c1-20(40-32(2,3)4)28(30(36)37)34-29(35)27(18-21-12-6-5-7-13-21)33-31(38)39-19-26-24-16-10-8-14-22(24)23-15-9-11-17-25(23)26/h5-17,20,26-28H,18-19H2,1-4H3,(H,33,38)(H,34,35)(H,36,37)/t20-,27+,28+/m1/s1
• InChIKey: SQAUHSAPJOHKSR-ANFLZCCJSA-N
• XLogP: 4.91
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 175802938) is (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

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

The canonical SMILES for (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is C[C@@H](OC(C)(C)C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

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

The InChIKey is SQAUHSAPJOHKSR-ANFLZCCJSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-20(40-32(2,3)4)28(30(36)37)34-29(35)27(18-21-12-6-5-7-13-21)33-31(38)39-19-26-24-16-10-8-14-22(24)23-15-9-11-17-25(23)26/h5-17,20,26-28H,18-19H2,1-4H3,(H,33,38)(H,34,35)(H,36,37)/t20-,27+,28+/m1/s1.

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

(2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 544.65 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 175802938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).