3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid

C27H32N2O5 — CID 178191957

IUPAC3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid
SMILESCC(NC(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1)C(C)C(=O)O
InChIInChI=1S/C27H32N2O5/c1-16(26(31)32)17(2)28-25(30)18-8-7-9-19(14-18)29-27(33)34-15-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-6,10-13,16-19,24H,7-9,14-15H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t16?,17?,18-,19+/m0/s1
InChIKeyOCRYRXRFDZKPBS-WZOJCFFYSA-N
MW464.56 g/mol
LogP4.31
Rot. Bonds7

About 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid

3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid (PubChem CID 178191957) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid
PubChem CID178191957
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid
SMILESCC(NC(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1)C(C)C(=O)O
InChIInChI=1S/C27H32N2O5/c1-16(26(31)32)17(2)28-25(30)18-8-7-9-19(14-18)29-27(33)34-15-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-6,10-13,16-19,24H,7-9,14-15H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t16?,17?,18-,19+/m0/s1
InChIKeyOCRYRXRFDZKPBS-WZOJCFFYSA-N
XLogP4.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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

Analyze 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 178195460
(3R)-3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178192127
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3-methylpentanoic acid
CID 178191178
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
5-[[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 165447210
3-[[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]methyl]pentanoic acid
CID 178193936
2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-4-methylhexanoic acid
CID 178192100
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-(cyclopropanecarbonylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;2,2-dimethylpropane
CID 142383210
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-4-methoxy-4-methylpentanoic acid
CID 165461257
cis-(1S,2R)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178199251

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid (CID 178191957) is 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid is CC(NC(=O)[C@H]1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1)C(C)C(=O)O.
What is the InChIKey of 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid?
The InChIKey is OCRYRXRFDZKPBS-WZOJCFFYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-16(26(31)32)17(2)28-25(30)18-8-7-9-19(14-18)29-27(33)34-15-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-6,10-13,16-19,24H,7-9,14-15H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t16?,17?,18-,19+/m0/s1.
What are the key properties of 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid?
3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid has a molecular weight of 464.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 178191957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).