trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C28H34N2O5 — CID 178193521

IUPACtrans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C28H34N2O5/c1-28(2,26(33)29-15-18-9-3-4-10-19(18)25(31)32)17-30-27(34)35-16-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h5-8,11-14,18-19,24H,3-4,9-10,15-17H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/t18-,19-/m1/s1
InChIKeyOTIUVLFSBWLBMS-RTBURBONSA-N
MW478.59 g/mol
LogP4.56
Rot. Bonds8

About trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid

trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 178193521) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID178193521
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Nametrans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C28H34N2O5/c1-28(2,26(33)29-15-18-9-3-4-10-19(18)25(31)32)17-30-27(34)35-16-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h5-8,11-14,18-19,24H,3-4,9-10,15-17H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/t18-,19-/m1/s1
InChIKeyOTIUVLFSBWLBMS-RTBURBONSA-N
XLogP4.56
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178192312
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1R,2S)-2-[[[2-ethyl-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178194990
trans-(1S,2R)-2-[[[1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193712
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
trans-(1R,2S)-2-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193520
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
trans-(1R,2S)-2-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178192151
trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193503
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178199085

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 178193521) is trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OTIUVLFSBWLBMS-RTBURBONSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-28(2,26(33)29-15-18-9-3-4-10-19(18)25(31)32)17-30-27(34)35-16-24-22-13-7-5-11-20(22)21-12-6-8-14-23(21)24/h5-8,11-14,18-19,24H,3-4,9-10,15-17H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178193521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).