(2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C39H55N3O9S — CID 99692460

About (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 99692460) has the molecular formula C39H55N3O9S and a molecular weight of 741.95 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• PubChem CID: 99692460
• Molecular Formula: C39H55N3O9S
• Molecular Weight: 741.95 g/mol
• Exact Mass: 741.37
• IUPAC Name: (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](CSC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C39H55N3O9S/c1-23(50-37(2,3)4)32(35(46)47)42-34(45)30(22-52-39(8,9)10)40-33(44)29(19-20-31(43)51-38(5,6)7)41-36(48)49-21-28-26-17-13-11-15-24(26)25-16-12-14-18-27(25)28/h11-18,23,28-30,32H,19-22H2,1-10H3,(H,40,44)(H,41,48)(H,42,45)(H,46,47)/t23-,29-,30+,32-/m0/s1
• InChIKey: GEJDDKKREWRNIT-PSGLDYANSA-N
• XLogP: 5.81
• TPSA: 169.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.95
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 99692460) is (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](CSC(C)(C)C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The InChIKey is GEJDDKKREWRNIT-PSGLDYANSA-N. The full InChI is InChI=1S/C39H55N3O9S/c1-23(50-37(2,3)4)32(35(46)47)42-34(45)30(22-52-39(8,9)10)40-33(44)29(19-20-31(43)51-38(5,6)7)41-36(48)49-21-28-26-17-13-11-15-24(26)25-16-12-14-18-27(25)28/h11-18,23,28-30,32H,19-22H2,1-10H3,(H,40,44)(H,41,48)(H,42,45)(H,46,47)/t23-,29-,30+,32-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

(2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 741.95 g/mol, XLogP of 5.81, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-3-tert-butylsulfanyl-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 99692460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).