(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid

C25H26N2O5 — CID 178192721

IUPAC(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1
InChIInChI=1S/C25H26N2O5/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/h2-6,8-12,15-17,22H,7,13-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15?,16-,17-/m1/s1
InChIKeyLNDUHXRRSFCVFY-YJEKIOLLSA-N
MW434.49 g/mol
LogP3.45
Rot. Bonds6

About (1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid

(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 178192721) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid
PubChem CID178192721
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1
InChIInChI=1S/C25H26N2O5/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/h2-6,8-12,15-17,22H,7,13-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15?,16-,17-/m1/s1
InChIKeyLNDUHXRRSFCVFY-YJEKIOLLSA-N
XLogP3.45
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]cyclohex-3-ene-1-carboxylic acid
CID 178193435
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007
(1R,5S)-5-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclohex-3-ene-1-carboxylic acid
CID 178198605
(1R,5S)-5-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohex-3-ene-1-carboxylic acid
CID 178193437
cis-(1R,2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclopentane-1-carboxylic acid
CID 178196245
cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178195363
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
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-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid (CID 178192721) is (1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H]1C=CC[C@@H](C(=O)O)C1.
What is the InChIKey of (1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LNDUHXRRSFCVFY-YJEKIOLLSA-N. The full InChI is InChI=1S/C25H26N2O5/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/h2-6,8-12,15-17,22H,7,13-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15?,16-,17-/m1/s1.
What are the key properties of (1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid?
(1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 434.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 178192721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).