3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid

C30H27NO4 — CID 170987167

IUPAC3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
SMILESNC1(CCC(=O)O)C=CC=C(c2ccccc2)C1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H27NO4/c31-30(18-16-27(32)33)17-8-15-21(20-9-2-1-3-10-20)28(30)29(34)35-19-26-24-13-6-4-11-22(24)23-12-5-7-14-25(23)26/h1-15,17,26,28H,16,18-19,31H2,(H,32,33)
InChIKeyUTIJCDHJNGYRCE-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.17
Rot. Bonds7

About 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid

3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 170987167) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
PubChem CID170987167
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
SMILESNC1(CCC(=O)O)C=CC=C(c2ccccc2)C1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H27NO4/c31-30(18-16-27(32)33)17-8-15-21(20-9-2-1-3-10-20)28(30)29(34)35-19-26-24-13-6-4-11-22(24)23-12-5-7-14-25(23)26/h1-15,17,26,28H,16,18-19,31H2,(H,32,33)
InChIKeyUTIJCDHJNGYRCE-UHFFFAOYSA-N
XLogP5.17
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid with MolForge

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Related Compounds

22-(9H-fluoren-9-ylmethoxy)-8,15,22-trioxodocosanoic acid
CID 149410071
(1R,2R)-2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-1,3-dihydroindene-2-carboxylic acid
CID 86307557
cis-(1R,2S)-1-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)cyclopropane-1-carboxylic acid
CID 86307384
(6R)-6-amino-7-(9H-fluoren-9-ylmethoxy)-7-oxoheptanoic acid
CID 96559700
1-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57366128
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175828147
7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate
CID 175239648
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
9H-fluoren-9-ylmethyl cyclohexanecarboxylate
CID 22102217
2-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)-5-propan-2-yl-3,4,4a,5-tetrahydro-1H-naphthalene-2-carboxylic acid
CID 141048186
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014

Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid?
The IUPAC name of 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid (CID 170987167) is 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid?
The canonical SMILES for 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid is NC1(CCC(=O)O)C=CC=C(c2ccccc2)C1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid?
The InChIKey is UTIJCDHJNGYRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c31-30(18-16-27(32)33)17-8-15-21(20-9-2-1-3-10-20)28(30)29(34)35-19-26-24-13-6-4-11-22(24)23-12-5-7-14-25(23)26/h1-15,17,26,28H,16,18-19,31H2,(H,32,33).
What are the key properties of 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid?
3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonyl)-5-phenylcyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 170987167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).