tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C41H62N4O5S — CID 86678275

IUPACtert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCOC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C41H62N4O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-48-28-32(44-45-42)30-51-31-38(39(46)50-41(2,3)4)43-40(47)49-29-37-35-25-20-18-23-33(35)34-24-19-21-26-36(34)37/h18-21,23-26,32,37-38H,5-17,22,27-31H2,1-4H3,(H,43,47)/t32-,38+/m1/s1
InChIKeyCTNDGHRWTANYNR-VZWFPNHASA-N
MW723.04 g/mol
LogP11.15
Rot. Bonds26

About tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 86678275) has the molecular formula C41H62N4O5S and a molecular weight of 723.04 g/mol. Its IUPAC name is tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID86678275
Molecular FormulaC41H62N4O5S
Molecular Weight723.04 g/mol
Exact Mass722.44
IUPAC Nametert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCOC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C41H62N4O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-48-28-32(44-45-42)30-51-31-38(39(46)50-41(2,3)4)43-40(47)49-29-37-35-25-20-18-23-33(35)34-24-19-21-26-36(34)37/h18-21,23-26,32,37-38H,5-17,22,27-31H2,1-4H3,(H,43,47)/t32-,38+/m1/s1
InChIKeyCTNDGHRWTANYNR-VZWFPNHASA-N
XLogP11.15
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.04
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 10486041
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
tert-butyl (3S)-4-[2,3-di(tetradecoxy)propylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 134242249
(2R)-3-[(2S)-2-dodecanoyloxy-3-dodecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67400856
(2S)-3-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 18397404
tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate
CID 11443014
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl (4S)-5-[2,3-di(tetradecoxy)propylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 134242248
(2R)-5-[1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanyloctyl]-3-methyl-2-octylhexanedioic acid
CID 71294503
ditert-butyl (2S)-2-[[2-[[2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]pentanedioate
CID 10329054
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 86678275) is tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCCOC[C@H](CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)N=[N+]=[N-].
What is the InChIKey of tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is CTNDGHRWTANYNR-VZWFPNHASA-N. The full InChI is InChI=1S/C41H62N4O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-48-28-32(44-45-42)30-51-31-38(39(46)50-41(2,3)4)43-40(47)49-29-37-35-25-20-18-23-33(35)34-24-19-21-26-36(34)37/h18-21,23-26,32,37-38H,5-17,22,27-31H2,1-4H3,(H,43,47)/t32-,38+/m1/s1.
What are the key properties of tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 723.04 g/mol, XLogP of 11.15, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-[(2R)-2-azido-3-hexadecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 86678275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).