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

C25H28N2O5 — CID 165446007

IUPACtrans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C25H28N2O5/c1-15(23(28)27-17-8-6-7-16(13-17)24(29)30)26-25(31)32-14-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,15-17,22H,6-8,13-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15-,16+,17+/m0/s1
InChIKeyYQLAOACTMQQDAM-GVDBMIGSSA-N
MW436.51 g/mol
LogP3.67
Rot. Bonds6

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

trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 165446007) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID165446007
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nametrans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C25H28N2O5/c1-15(23(28)27-17-8-6-7-16(13-17)24(29)30)26-25(31)32-14-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,15-17,22H,6-8,13-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15-,16+,17+/m0/s1
InChIKeyYQLAOACTMQQDAM-GVDBMIGSSA-N
XLogP3.67
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191934
cis-(1R,3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196079
cis-(1R,2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclopentane-1-carboxylic acid
CID 178196245
cis-(1R,3S)-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178196089
cis-(1R,3S)-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohexane-1-carboxylic acid
CID 178202782
(2S)-2-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 178195460
3-[[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165456727
(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid
CID 178192721
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2-methylbutanoic acid
CID 178191957
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid (CID 165446007) is trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is YQLAOACTMQQDAM-GVDBMIGSSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15(23(28)27-17-8-6-7-16(13-17)24(29)30)26-25(31)32-14-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,15-17,22H,6-8,13-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15-,16+,17+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 165446007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).