2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid

C30H35NO8 — CID 139540687

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid
SMILESO=C(NC(CC1COC2(CCCCO2)C2(CCCCO2)O1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H35NO8/c32-27(33)26(17-20-18-38-29(13-5-7-15-36-29)30(39-20)14-6-8-16-37-30)31-28(34)35-19-25-23-11-3-1-9-21(23)22-10-2-4-12-24(22)25/h1-4,9-12,20,25-26H,5-8,13-19H2,(H,31,34)(H,32,33)
InChIKeyACYKCXROMWECOW-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.58
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid (PubChem CID 139540687) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid
PubChem CID139540687
Molecular FormulaC30H35NO8
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid
SMILESO=C(NC(CC1COC2(CCCCO2)C2(CCCCO2)O1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H35NO8/c32-27(33)26(17-20-18-38-29(13-5-7-15-36-29)30(39-20)14-6-8-16-37-30)31-28(34)35-19-25-23-11-3-1-9-21(23)22-10-2-4-12-24(22)25/h1-4,9-12,20,25-26H,5-8,13-19H2,(H,31,34)(H,32,33)
InChIKeyACYKCXROMWECOW-UHFFFAOYSA-N
XLogP4.58
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid
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(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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CID 4052587
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CID 122240317
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
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(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid (CID 139540687) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid is O=C(NC(CC1COC2(CCCCO2)C2(CCCCO2)O1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid?
The InChIKey is ACYKCXROMWECOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO8/c32-27(33)26(17-20-18-38-29(13-5-7-15-36-29)30(39-20)14-6-8-16-37-30)31-28(34)35-19-25-23-11-3-1-9-21(23)22-10-2-4-12-24(22)25/h1-4,9-12,20,25-26H,5-8,13-19H2,(H,31,34)(H,32,33).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid has a molecular weight of 537.61 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-yl)propanoic acid is sourced from PubChem (CID 139540687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).