3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid

C28H32N2O5 — CID 165485651

IUPAC3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)NC(=O)C1C=CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C28H32N2O5/c1-28(2,3)24(15-25(31)32)30-26(33)17-12-13-18(14-17)29-27(34)35-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-13,17-18,23-24H,14-16H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)
InChIKeyTWVKDUWGAYFUBX-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.48
Rot. Bonds7

About 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid

3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid (PubChem CID 165485651) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid
PubChem CID165485651
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)NC(=O)C1C=CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C28H32N2O5/c1-28(2,3)24(15-25(31)32)30-26(33)17-12-13-18(14-17)29-27(34)35-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-13,17-18,23-24H,14-16H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)
InChIKeyTWVKDUWGAYFUBX-UHFFFAOYSA-N
XLogP4.48
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid with MolForge

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Related Compounds

3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid
CID 165471465
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamate
CID 57368211
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-3-methylbutanoic acid
CID 165478912
(3R)-3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178192127
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-4-methoxy-4-methylpentanoic acid
CID 165461257
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178194929
(2R)-2-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]-3,3-dimethylbutanoic acid
CID 178202412
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 178199189
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxy-4-methylpentanoic acid
CID 96581934
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid (CID 165485651) is 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)NC(=O)C1C=CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is TWVKDUWGAYFUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-28(2,3)24(15-25(31)32)30-26(33)17-12-13-18(14-17)29-27(34)35-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-13,17-18,23-24H,14-16H2,1-3H3,(H,29,34)(H,30,33)(H,31,32).
What are the key properties of 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid?
3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 476.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 165485651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).