3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C28H30N2O6 — CID 70036644

IUPAC3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC1(C)CC(=O)C(=CCNCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C(=O)C1
InChIInChI=1S/C28H30N2O6/c1-28(2)13-24(31)21(25(32)14-28)11-12-29-15-23(26(33)34)30-27(35)36-16-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-11,22-23,29H,12-16H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyBQWUWRXDORBFGL-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.45
Rot. Bonds8

About 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 70036644) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID70036644
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC1(C)CC(=O)C(=CCNCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C(=O)C1
InChIInChI=1S/C28H30N2O6/c1-28(2)13-24(31)21(25(32)14-28)11-12-29-15-23(26(33)34)30-27(35)36-16-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-11,22-23,29H,12-16H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyBQWUWRXDORBFGL-UHFFFAOYSA-N
XLogP3.45
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 15605795
3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 70036649
3-(3,3-dimethylcyclobutyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 122240317
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid
CID 123134010
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid
CID 135742629
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylselanylpropanoic acid
CID 122173660
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid
CID 165485041

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 70036644) is 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC1(C)CC(=O)C(=CCNCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C(=O)C1.
What is the InChIKey of 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is BQWUWRXDORBFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-28(2)13-24(31)21(25(32)14-28)11-12-29-15-23(26(33)34)30-27(35)36-16-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-11,22-23,29H,12-16H2,1-2H3,(H,30,35)(H,33,34).
What are the key properties of 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 490.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70036644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).