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

C28H34N2O5 — CID 178196079

IUPACcis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C28H34N2O5/c1-28(2,3)24(25(31)29-18-10-8-9-17(15-18)26(32)33)30-27(34)35-16-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-7,11-14,17-18,23-24H,8-10,15-16H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)/t17-,18+,24-/m1/s1
InChIKeyCBMGAXLIEUYICD-NXMSCROESA-N
MW478.59 g/mol
LogP4.70
Rot. Bonds6

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

cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178196079) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID178196079
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Namecis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C28H34N2O5/c1-28(2,3)24(25(31)29-18-10-8-9-17(15-18)26(32)33)30-27(34)35-16-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-7,11-14,17-18,23-24H,8-10,15-16H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)/t17-,18+,24-/m1/s1
InChIKeyCBMGAXLIEUYICD-NXMSCROESA-N
XLogP4.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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

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Related Compounds

trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
3-[[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165456727
cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196089
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid
CID 178202782
cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191945
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 178195460
1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 165485702
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylcyclohexyl)propanoic acid
CID 104941327
(2R)-2-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]-3,3-dimethylbutanoic acid
CID 178202412
3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid
CID 178191957

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid (CID 178196079) is cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid is CC(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CBMGAXLIEUYICD-NXMSCROESA-N. The full InChI is InChI=1S/C28H34N2O5/c1-28(2,3)24(25(31)29-18-10-8-9-17(15-18)26(32)33)30-27(34)35-16-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-7,11-14,17-18,23-24H,8-10,15-16H2,1-3H3,(H,29,31)(H,30,34)(H,32,33)/t17-,18+,24-/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[[(2S)-2-(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, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178196079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).