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

C26H30N2O5 — CID 178191934

IUPACcis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C26H30N2O5/c1-2-23(24(29)27-17-9-7-8-16(14-17)25(30)31)28-26(32)33-15-22-20-12-5-3-10-18(20)19-11-4-6-13-21(19)22/h3-6,10-13,16-17,22-23H,2,7-9,14-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t16-,17+,23+/m1/s1
InChIKeyPOUFMNQHZSGQCU-DGGJZMOXSA-N
MW450.54 g/mol
LogP4.06
Rot. Bonds7

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

cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 178191934) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID178191934
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namecis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C26H30N2O5/c1-2-23(24(29)27-17-9-7-8-16(14-17)25(30)31)28-26(32)33-15-22-20-12-5-3-10-18(20)19-11-4-6-13-21(19)22/h3-6,10-13,16-17,22-23H,2,7-9,14-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t16-,17+,23+/m1/s1
InChIKeyPOUFMNQHZSGQCU-DGGJZMOXSA-N
XLogP4.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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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)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196079
cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid
CID 178202782
cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196089
cis-(1R,2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylhexanoyl]amino]cyclopentane-1-carboxylic acid
CID 178199219
3-[[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165456727
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
(2R,3S)-3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178191827
(2R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]oxolane-2-carboxylic acid
CID 178198790
cis-(1R,3S)-3-[[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]cyclopentane-1-carboxylic acid
CID 178192418
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 165480945
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(3-methylcyclopentyl)amino]-5-oxopentanoic acid
CID 165461212

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid (CID 178191934) is cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid is CC[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)butanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is POUFMNQHZSGQCU-DGGJZMOXSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-2-23(24(29)27-17-9-7-8-16(14-17)25(30)31)28-26(32)33-15-22-20-12-5-3-10-18(20)19-11-4-6-13-21(19)22/h3-6,10-13,16-17,22-23H,2,7-9,14-15H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t16-,17+,23+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 450.54 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-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 178191934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).