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

C27H32N2O5S — CID 178193033

IUPACcis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C27H32N2O5S/c1-35-15-14-24(25(30)28-23-13-7-6-12-21(23)26(31)32)29-27(33)34-16-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-5,8-11,21-24H,6-7,12-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t21-,23+,24-/m1/s1
InChIKeyJBCMFEMUZFNFDF-YFNKSVMNSA-N
MW496.63 g/mol
LogP4.41
Rot. Bonds9

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

cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178193033) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID178193033
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Namecis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C27H32N2O5S/c1-35-15-14-24(25(30)28-23-13-7-6-12-21(23)26(31)32)29-27(33)34-16-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-5,8-11,21-24H,6-7,12-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t21-,23+,24-/m1/s1
InChIKeyJBCMFEMUZFNFDF-YFNKSVMNSA-N
XLogP4.41
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoyl]amino]cyclopentane-1-carboxylic acid
CID 178195500
cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178192979
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 165480945
cis-(1R,2S)-2-[[3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 178198478
cis-(1R,2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylhexanoyl]amino]cyclopentane-1-carboxylic acid
CID 178199219
cis-(1R,2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclopentane-1-carboxylic acid
CID 178196245
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid
CID 178191904
cis-(1R,2S)-2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cycloheptane-1-carboxylic acid
CID 178195722
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 178194080
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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid (CID 178193033) is cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid is CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JBCMFEMUZFNFDF-YFNKSVMNSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-35-15-14-24(25(30)28-23-13-7-6-12-21(23)26(31)32)29-27(33)34-16-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-5,8-11,21-24H,6-7,12-16H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t21-,23+,24-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 496.63 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178193033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).