(2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C30H39N3O8 — CID 101173540

About (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 101173540) has the molecular formula C30H39N3O8 and a molecular weight of 569.66 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 101173540
• Molecular Formula: C30H39N3O8
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.27
• IUPAC Name: (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H39N3O8/c1-18(34)25(27(36)37)32-26(35)24(15-9-10-16-31)33(29(39)41-30(2,3)4)28(38)40-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,18,23-25,34H,9-10,15-17,31H2,1-4H3,(H,32,35)(H,36,37)/t18-,24+,25+/m1/s1
• InChIKey: PFSSJDVAVCUXHH-YWWLGCSWSA-N
• XLogP: 3.62
• TPSA: 168.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 101173540) is (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is PFSSJDVAVCUXHH-YWWLGCSWSA-N. The full InChI is InChI=1S/C30H39N3O8/c1-18(34)25(27(36)37)32-26(35)24(15-9-10-16-31)33(29(39)41-30(2,3)4)28(38)40-17-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h5-8,11-14,18,23-25,34H,9-10,15-17,31H2,1-4H3,(H,32,35)(H,36,37)/t18-,24+,25+/m1/s1.

What are the key properties of (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

(2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 569.66 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 101173540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).