2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid

C30H38N2O6 — CID 165466336

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H38N2O6/c1-19(27(33)34)32(21-15-13-20(14-16-21)17-31-28(35)38-30(2,3)4)29(36)37-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-12,19-21,26H,13-18H2,1-4H3,(H,31,35)(H,33,34)
InChIKeyPVZHZNZDFJKPRC-UHFFFAOYSA-N
MW522.64 g/mol
LogP5.79
Rot. Bonds7

About 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid (PubChem CID 165466336) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid
PubChem CID165466336
Molecular FormulaC30H38N2O6
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H38N2O6/c1-19(27(33)34)32(21-15-13-20(14-16-21)17-31-28(35)38-30(2,3)4)29(36)37-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-12,19-21,26H,13-18H2,1-4H3,(H,31,35)(H,33,34)
InChIKeyPVZHZNZDFJKPRC-UHFFFAOYSA-N
XLogP5.79
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[cyclobutyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 69233050
2-[cyclopentyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 57367840
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]propanoic acid
CID 155821822
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-3-carboxylic acid
CID 136575884
2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid
CID 103857654
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]amino]propanoic acid
CID 165463246
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-ynyl)amino]propanoic acid
CID 175834362

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid (CID 165466336) is 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCC(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid?
The InChIKey is PVZHZNZDFJKPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-19(27(33)34)32(21-15-13-20(14-16-21)17-31-28(35)38-30(2,3)4)29(36)37-18-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-12,19-21,26H,13-18H2,1-4H3,(H,31,35)(H,33,34).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid has a molecular weight of 522.64 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]propanoic acid is sourced from PubChem (CID 165466336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).