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

C26H30N2O6 — CID 178192979

IUPACcis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C26H30N2O6/c1-33-15-23(24(29)27-22-13-7-6-12-20(22)25(30)31)28-26(32)34-14-21-18-10-4-2-8-16(18)17-9-3-5-11-19(17)21/h2-5,8-11,20-23H,6-7,12-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t20-,22+,23+/m1/s1
InChIKeyVYXAXNNUNNSYEH-PUHATCMVSA-N
MW466.53 g/mol
LogP3.30
Rot. Bonds8

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

cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178192979) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID178192979
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Namecis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCOC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C26H30N2O6/c1-33-15-23(24(29)27-22-13-7-6-12-20(22)25(30)31)28-26(32)34-14-21-18-10-4-2-8-16(18)17-9-3-5-11-19(17)21/h2-5,8-11,20-23H,6-7,12-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t20-,22+,23+/m1/s1
InChIKeyVYXAXNNUNNSYEH-PUHATCMVSA-N
XLogP3.30
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

cis-(1R,2S)-2-[[3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 178198478
cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193033
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)-5-methylhexanoyl]amino]cyclopentane-1-carboxylic acid
CID 178195500
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 165480945
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
cis-(1R,2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclopentane-1-carboxylic acid
CID 178196245
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
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid (CID 178192979) is cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid is COC[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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VYXAXNNUNNSYEH-PUHATCMVSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-33-15-23(24(29)27-22-13-7-6-12-20(22)25(30)31)28-26(32)34-14-21-18-10-4-2-8-16(18)17-9-3-5-11-19(17)21/h2-5,8-11,20-23H,6-7,12-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t20-,22+,23+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178192979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).