methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate

C31H41N3O8 — CID 15138216

About methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate

methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate (PubChem CID 15138216) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate
• PubChem CID: 15138216
• Molecular Formula: C31H41N3O8
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.29
• IUPAC Name: methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate
• SMILES: COC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O
• InChI: InChI=1S/C31H41N3O8/c1-19(35)26(28(37)40-5)34-27(36)25(16-10-11-17-32-29(38)42-31(2,3)4)33-30(39)41-18-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h6-9,12-15,19,24-26,35H,10-11,16-18H2,1-5H3,(H,32,38)(H,33,39)(H,34,36)/t19-,25+,26+/m1/s1
• InChIKey: HBNOGEBYIMTBAI-PBXQCXKZSA-N
• XLogP: 3.63
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate?

The IUPAC name of methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate (CID 15138216) is methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate.

What is the SMILES notation for methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate?

The canonical SMILES for methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate is COC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O.

What is the InChIKey of methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate?

The InChIKey is HBNOGEBYIMTBAI-PBXQCXKZSA-N. The full InChI is InChI=1S/C31H41N3O8/c1-19(35)26(28(37)40-5)34-27(36)25(16-10-11-17-32-29(38)42-31(2,3)4)33-30(39)41-18-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h6-9,12-15,19,24-26,35H,10-11,16-18H2,1-5H3,(H,32,38)(H,33,39)(H,34,36)/t19-,25+,26+/m1/s1.

What are the key properties of methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate?

methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate has a molecular weight of 583.68 g/mol, XLogP of 3.63, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 15138216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).