2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid

C25H29NO4 — CID 165485041

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid
SMILESCC1(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CCCCC1
InChIInChI=1S/C25H29NO4/c1-25(13-7-2-8-14-25)15-22(23(27)28)26-24(29)30-16-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h3-6,9-12,21-22H,2,7-8,13-16H2,1H3,(H,26,29)(H,27,28)
InChIKeyANVFWMBGUFIUQI-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.34
Rot. Bonds6

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid (PubChem CID 165485041) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid
PubChem CID165485041
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid
SMILESCC1(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CCCCC1
InChIInChI=1S/C25H29NO4/c1-25(13-7-2-8-14-25)15-22(23(27)28)26-24(29)30-16-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h3-6,9-12,21-22H,2,7-8,13-16H2,1H3,(H,26,29)(H,27,28)
InChIKeyANVFWMBGUFIUQI-UHFFFAOYSA-N
XLogP5.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
acetic acid;3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 131675536
3-(3,3-dimethylcyclobutyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 122240317
3-(5,5-dimethyloxolan-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 104889540
(2S)-3-(1-deuteriocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 140883550
(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-methylselanylpropanoic acid
CID 122173660
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid (CID 165485041) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid is CC1(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CCCCC1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid?
The InChIKey is ANVFWMBGUFIUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-25(13-7-2-8-14-25)15-22(23(27)28)26-24(29)30-16-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h3-6,9-12,21-22H,2,7-8,13-16H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid has a molecular weight of 407.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid is sourced from PubChem (CID 165485041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).