benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C34H40N2O5 — CID 176659727

IUPACbenzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILES[2H]CCCCCCCCNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C34H40N2O5/c1-2-3-4-5-6-14-21-35-32(37)22-31(33(38)40-23-25-15-8-7-9-16-25)36-34(39)41-24-30-28-19-12-10-17-26(28)27-18-11-13-20-29(27)30/h7-13,15-20,30-31H,2-6,14,21-24H2,1H3,(H,35,37)(H,36,39)/t31-/m0/s1/i1D
InChIKeyATIVUZPMOMCTKL-FKCTWMLYSA-N
MW557.71 g/mol
LogP6.50
Rot. Bonds16

About benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 176659727) has the molecular formula C34H40N2O5 and a molecular weight of 557.71 g/mol. Its IUPAC name is benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
PubChem CID176659727
Molecular FormulaC34H40N2O5
Molecular Weight557.71 g/mol
Exact Mass557.30
IUPAC Namebenzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILES[2H]CCCCCCCCNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C34H40N2O5/c1-2-3-4-5-6-14-21-35-32(37)22-31(33(38)40-23-25-15-8-7-9-16-25)36-34(39)41-24-30-28-19-12-10-17-26(28)27-18-11-13-20-29(27)30/h7-13,15-20,30-31H,2-6,14,21-24H2,1H3,(H,35,37)(H,36,39)/t31-/m0/s1/i1D
InChIKeyATIVUZPMOMCTKL-FKCTWMLYSA-N
XLogP6.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate with MolForge

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Related Compounds

benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 162412490
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
CID 175451264
benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
CID 122581392
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid
CID 154451109
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The IUPAC name of benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 176659727) is benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.
What is the SMILES notation for benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The canonical SMILES for benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is [2H]CCCCCCCCNC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The InChIKey is ATIVUZPMOMCTKL-FKCTWMLYSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-2-3-4-5-6-14-21-35-32(37)22-31(33(38)40-23-25-15-8-7-9-16-25)36-34(39)41-24-30-28-19-12-10-17-26(28)27-18-11-13-20-29(27)30/h7-13,15-20,30-31H,2-6,14,21-24H2,1H3,(H,35,37)(H,36,39)/t31-/m0/s1/i1D.
What are the key properties of benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 557.71 g/mol, XLogP of 6.50, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-(8-deuteriooctylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 176659727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).