(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid

C38H34N2O8 — CID 57135941

IUPAC(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
SMILESO=C(N[C@@H](CC=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H34N2O8/c41-35(42)33(39-37(45)47-21-31-27-15-5-1-11-23(27)24-12-2-6-16-28(24)31)19-9-10-20-34(36(43)44)40-38(46)48-22-32-29-17-7-3-13-25(29)26-14-4-8-18-30(26)32/h1-18,31-34H,19-22H2,(H,39,45)(H,40,46)(H,41,42)(H,43,44)/t33-,34-/m0/s1
InChIKeyBSTFLVJAPLHIRT-HEVIKAOCSA-N
MW646.70 g/mol
LogP6.31
Rot. Bonds12

About (2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid

(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid (PubChem CID 57135941) has the molecular formula C38H34N2O8 and a molecular weight of 646.70 g/mol. Its IUPAC name is (2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid.

Molecular Properties

Compound Name(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
PubChem CID57135941
Molecular FormulaC38H34N2O8
Molecular Weight646.70 g/mol
Exact Mass646.23
IUPAC Name(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
SMILESO=C(N[C@@H](CC=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H34N2O8/c41-35(42)33(39-37(45)47-21-31-27-15-5-1-11-23(27)24-12-2-6-16-28(24)31)19-9-10-20-34(36(43)44)40-38(46)48-22-32-29-17-7-3-13-25(29)26-14-4-8-18-30(26)32/h1-18,31-34H,19-22H2,(H,39,45)(H,40,46)(H,41,42)(H,43,44)/t33-,34-/m0/s1
InChIKeyBSTFLVJAPLHIRT-HEVIKAOCSA-N
XLogP6.31
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 53397922

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid?
The IUPAC name of (2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid (CID 57135941) is (2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid.
What is the SMILES notation for (2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid?
The canonical SMILES for (2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid is O=C(N[C@@H](CC=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid?
The InChIKey is BSTFLVJAPLHIRT-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H34N2O8/c41-35(42)33(39-37(45)47-21-31-27-15-5-1-11-23(27)24-12-2-6-16-28(24)31)19-9-10-20-34(36(43)44)40-38(46)48-22-32-29-17-7-3-13-25(29)26-14-4-8-18-30(26)32/h1-18,31-34H,19-22H2,(H,39,45)(H,40,46)(H,41,42)(H,43,44)/t33-,34-/m0/s1.
What are the key properties of (2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid?
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid has a molecular weight of 646.70 g/mol, XLogP of 6.31, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid is sourced from PubChem (CID 57135941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).