cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid

C28H34N2O5 — CID 178199085

IUPACcis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)N[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C28H34N2O5/c1-28(2,15-25(31)30-24-14-8-7-13-22(24)26(32)33)17-29-27(34)35-16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,22-24H,7-8,13-17H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t22-,24+/m1/s1
InChIKeyWZGITWNQDODORL-VWNXMTODSA-N
MW478.59 g/mol
LogP4.70
Rot. Bonds8

About cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178199085) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID178199085
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Namecis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)N[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C28H34N2O5/c1-28(2,15-25(31)30-24-14-8-7-13-22(24)26(32)33)17-29-27(34)35-16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,22-24H,7-8,13-17H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t22-,24+/m1/s1
InChIKeyWZGITWNQDODORL-VWNXMTODSA-N
XLogP4.70
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 ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2R,3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]oxolane-2-carboxylic acid
CID 178193969
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178192915
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid
CID 178199377
cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178198609
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-dimethylpropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193521
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193645
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]amino]cycloheptane-1-carboxylic acid
CID 178195858
cis-(1R,2S)-2-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]butanoylamino]cycloheptane-1-carboxylic acid
CID 178195850

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid (CID 178199085) is cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid is CC(C)(CNC(=O)OCC1c2ccccc2-c2ccccc21)CC(=O)N[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is WZGITWNQDODORL-VWNXMTODSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-28(2,15-25(31)30-24-14-8-7-13-22(24)26(32)33)17-29-27(34)35-16-23-20-11-5-3-9-18(20)19-10-4-6-12-21(19)23/h3-6,9-12,22-24H,7-8,13-17H2,1-2H3,(H,29,34)(H,30,31)(H,32,33)/t22-,24+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178199085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).