3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid

C28H30N2O6 — CID 70036649

IUPAC3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
SMILESCC1(C)CC(=O)C(=CCNCC(NC(=O)OCc2cccc3c2Cc2ccccc2-3)C(=O)O)C(=O)C1
InChIInChI=1S/C28H30N2O6/c1-28(2)13-24(31)21(25(32)14-28)10-11-29-15-23(26(33)34)30-27(35)36-16-18-7-5-9-20-19-8-4-3-6-17(19)12-22(18)20/h3-10,23,29H,11-16H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyNWFDXJYZHKYASV-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.41
Rot. Bonds8

About 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid

3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid (PubChem CID 70036649) 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-1-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
PubChem CID70036649
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
SMILESCC1(C)CC(=O)C(=CCNCC(NC(=O)OCc2cccc3c2Cc2ccccc2-3)C(=O)O)C(=O)C1
InChIInChI=1S/C28H30N2O6/c1-28(2)13-24(31)21(25(32)14-28)10-11-29-15-23(26(33)34)30-27(35)36-16-18-7-5-9-20-19-8-4-3-6-17(19)12-22(18)20/h3-10,23,29H,11-16H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyNWFDXJYZHKYASV-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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

3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 70036644
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
(2R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoic acid
CID 155412566
(2R)-5-(9H-fluoren-1-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 165175181
2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]propanoic acid
CID 23506292
(2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 15605795
2,6-diaminohexanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 174881683
2H-benzotriazol-4-ol;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 175252148
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 87881323
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)butanedioic acid
CID 175143885
4-[(9H-fluoren-1-ylmethoxycarbonylamino)methyl]benzoic acid
CID 67426893

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid (CID 70036649) is 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid is CC1(C)CC(=O)C(=CCNCC(NC(=O)OCc2cccc3c2Cc2ccccc2-3)C(=O)O)C(=O)C1.
What is the InChIKey of 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is NWFDXJYZHKYASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-28(2)13-24(31)21(25(32)14-28)10-11-29-15-23(26(33)34)30-27(35)36-16-18-7-5-9-20-19-8-4-3-6-17(19)12-22(18)20/h3-10,23,29H,11-16H2,1-2H3,(H,30,35)(H,33,34).
What are the key properties of 3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid?
3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 490.56 g/mol, XLogP of 3.41, 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-1-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70036649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).