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

C27H30N2O5 — CID 178191904

IUPACcis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC(C(=O)N[C@@H]1CCCC[C@@H]1C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5/c30-25(28-23-12-6-5-11-21(23)26(31)32)24(16-13-14-16)29-27(33)34-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-4,7-10,16,21-24H,5-6,11-15H2,(H,28,30)(H,29,33)(H,31,32)/t21-,23+,24?/m0/s1
InChIKeyAIAQWYRARABJNI-AZIDCLHTSA-N
MW462.55 g/mol
LogP4.06
Rot. Bonds7

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

cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178191904) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID178191904
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Namecis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC(C(=O)N[C@@H]1CCCC[C@@H]1C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O5/c30-25(28-23-12-6-5-11-21(23)26(31)32)24(16-13-14-16)29-27(33)34-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-4,7-10,16,21-24H,5-6,11-15H2,(H,28,30)(H,29,33)(H,31,32)/t21-,23+,24?/m0/s1
InChIKeyAIAQWYRARABJNI-AZIDCLHTSA-N
XLogP4.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

cis-(1R,2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclopentane-1-carboxylic acid
CID 178196245
cis-(1R,2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178192979
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-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 178194080
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
cis-(1R,2S)-2-[[3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 178198478
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 7146280
cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193033
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)-5-methylhexanoyl]amino]cyclopentane-1-carboxylic acid
CID 178195500

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid (CID 178191904) is cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid is O=C(NC(C(=O)N[C@@H]1CCCC[C@@H]1C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is AIAQWYRARABJNI-AZIDCLHTSA-N. The full InChI is InChI=1S/C27H30N2O5/c30-25(28-23-12-6-5-11-21(23)26(31)32)24(16-13-14-16)29-27(33)34-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-4,7-10,16,21-24H,5-6,11-15H2,(H,28,30)(H,29,33)(H,31,32)/t21-,23+,24?/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178191904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).