(2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid

C35H38F3N3O7 — CID 170775243

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid (PubChem CID 170775243) has the molecular formula C35H38F3N3O7 and a molecular weight of 669.70 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid
• PubChem CID: 170775243
• Molecular Formula: C35H38F3N3O7
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.27
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid
• SMILES: CC[C@H](C)C(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C35H38F3N3O7/c1-3-20(2)30(32(44)39-28(33(45)46)16-17-35(36,37)38)41-31(43)29(18-21-12-14-22(42)15-13-21)40-34(47)48-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,20,27-30,42H,3,16-19H2,1-2H3,(H,39,44)(H,40,47)(H,41,43)(H,45,46)/t20-,28-,29-,30?/m0/s1
• InChIKey: FQENPOJJEFOBRV-RJGHFZTKSA-N
• XLogP: 5.28
• TPSA: 154.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid (CID 170775243) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid is CC[C@H](C)C(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCC(F)(F)F)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid?

The InChIKey is FQENPOJJEFOBRV-RJGHFZTKSA-N. The full InChI is InChI=1S/C35H38F3N3O7/c1-3-20(2)30(32(44)39-28(33(45)46)16-17-35(36,37)38)41-31(43)29(18-21-12-14-22(42)15-13-21)40-34(47)48-19-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,20,27-30,42H,3,16-19H2,1-2H3,(H,39,44)(H,40,47)(H,41,43)(H,45,46)/t20-,28-,29-,30?/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid has a molecular weight of 669.70 g/mol, XLogP of 5.28, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 170775243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).