cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate

C34H39NO4 — CID 146517450

IUPACcyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccccc1)C(=O)OC1CCCCCCC1
InChIInChI=1S/C34H39NO4/c1-35(34(37)38-24-31-29-20-12-10-18-27(29)28-19-11-13-21-30(28)31)32(23-22-25-14-6-5-7-15-25)33(36)39-26-16-8-3-2-4-9-17-26/h5-7,10-15,18-21,26,31-32H,2-4,8-9,16-17,22-24H2,1H3/t32-/m0/s1
InChIKeyVTOCCJQLCBTLCU-YTTGMZPUSA-N
MW525.69 g/mol
LogP7.52
Rot. Bonds8

About cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate

cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate (PubChem CID 146517450) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate.

Molecular Properties

Compound Namecyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate
PubChem CID146517450
Molecular FormulaC34H39NO4
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Namecyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccccc1)C(=O)OC1CCCCCCC1
InChIInChI=1S/C34H39NO4/c1-35(34(37)38-24-31-29-20-12-10-18-27(29)28-19-11-13-21-30(28)31)32(23-22-25-14-6-5-7-15-25)33(36)39-26-16-8-3-2-4-9-17-26/h5-7,10-15,18-21,26,31-32H,2-4,8-9,16-17,22-24H2,1H3/t32-/m0/s1
InChIKeyVTOCCJQLCBTLCU-YTTGMZPUSA-N
XLogP7.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155894800
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid
CID 177277346
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-(4-prop-2-enoxycarbonylphenyl)butanoic acid
CID 177277736
(2S)-3-cyclopropyloxy-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 156691049
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
2-cycloheptyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103695913
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
2-cyclopentyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 22259969
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543

Frequently Asked Questions

What is the IUPAC name of cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate?
The IUPAC name of cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate (CID 146517450) is cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate.
What is the SMILES notation for cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate?
The canonical SMILES for cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCc1ccccc1)C(=O)OC1CCCCCCC1.
What is the InChIKey of cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate?
The InChIKey is VTOCCJQLCBTLCU-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H39NO4/c1-35(34(37)38-24-31-29-20-12-10-18-27(29)28-19-11-13-21-30(28)31)32(23-22-25-14-6-5-7-15-25)33(36)39-26-16-8-3-2-4-9-17-26/h5-7,10-15,18-21,26,31-32H,2-4,8-9,16-17,22-24H2,1H3/t32-/m0/s1.
What are the key properties of cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate?
cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate has a molecular weight of 525.69 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate is sourced from PubChem (CID 146517450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).