benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

C33H41NO5S — CID 145301753

IUPACbenzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)S(C)(C)OCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C33H41NO5S/c1-33(2,3)40(4,5)39-21-13-20-30(31(35)37-22-24-14-7-6-8-15-24)34-32(36)38-23-29-27-18-11-9-16-25(27)26-17-10-12-19-28(26)29/h6-12,14-19,29-30H,13,20-23H2,1-5H3,(H,34,36)
InChIKeyHFFVNZXTERRWQO-UHFFFAOYSA-N
MW563.76 g/mol
LogP7.21
Rot. Bonds11

About benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (PubChem CID 145301753) has the molecular formula C33H41NO5S and a molecular weight of 563.76 g/mol. Its IUPAC name is benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebenzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
PubChem CID145301753
Molecular FormulaC33H41NO5S
Molecular Weight563.76 g/mol
Exact Mass563.27
IUPAC Namebenzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)S(C)(C)OCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C33H41NO5S/c1-33(2,3)40(4,5)39-21-13-20-30(31(35)37-22-24-14-7-6-8-15-24)34-32(36)38-23-29-27-18-11-9-16-25(27)26-17-10-12-19-28(26)29/h6-12,14-19,29-30H,13,20-23H2,1-5H3,(H,34,36)
InChIKeyHFFVNZXTERRWQO-UHFFFAOYSA-N
XLogP7.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;ethane
CID 145301788
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
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid;3-methylpentan-3-ol
CID 175451264
(2R)-2-amino-4-hydroxybutanoic acid;benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;ethane
CID 162022771
benzyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenoxyhexanoate;2-(9H-fluoren-9-yloxycarbonylamino)-6-phenoxyhexanoic acid
CID 160659828
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341620
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The IUPAC name of benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate (CID 145301753) is benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The canonical SMILES for benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is CC(C)(C)S(C)(C)OCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
The InChIKey is HFFVNZXTERRWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5S/c1-33(2,3)40(4,5)39-21-13-20-30(31(35)37-22-24-14-7-6-8-15-24)34-32(36)38-23-29-27-18-11-9-16-25(27)26-17-10-12-19-28(26)29/h6-12,14-19,29-30H,13,20-23H2,1-5H3,(H,34,36).
What are the key properties of benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate?
benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate has a molecular weight of 563.76 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 145301753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).