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

C27H32N2O5 — CID 178193503

IUPACtrans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](CC(=O)NC[C@H]1CCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-17(14-25(30)28-15-18-8-2-3-9-19(18)26(31)32)29-27(33)34-16-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,17-19,24H,2-3,8-9,14-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t17-,18-,19-/m1/s1
InChIKeyQOOVMCJEKANEBB-GUDVDZBRSA-N
MW464.56 g/mol
LogP4.31
Rot. Bonds8

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

trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 178193503) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID178193503
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nametrans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESC[C@H](CC(=O)NC[C@H]1CCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H32N2O5/c1-17(14-25(30)28-15-18-8-2-3-9-19(18)26(31)32)29-27(33)34-16-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,17-19,24H,2-3,8-9,14-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t17-,18-,19-/m1/s1
InChIKeyQOOVMCJEKANEBB-GUDVDZBRSA-N
XLogP4.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2S)-2-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178196251
trans-(1R,2S)-2-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178192151
cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid
CID 178199377
trans-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 178193456
trans-(1R,2S)-2-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193520
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193521
trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195744
trans-(1S,2R)-2-[[[1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193712
trans-(1S,2R)-2-[[[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178196733
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 178193503) is trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid is C[C@H](CC(=O)NC[C@H]1CCCC[C@H]1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QOOVMCJEKANEBB-GUDVDZBRSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17(14-25(30)28-15-18-8-2-3-9-19(18)26(31)32)29-27(33)34-16-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h4-7,10-13,17-19,24H,2-3,8-9,14-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t17-,18-,19-/m1/s1.
What are the key properties of trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1R,2S)-2-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 4.31, 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-[[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178193503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).