3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C31H36N2O6 — CID 90782436

IUPAC3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(C)C/C(=N\CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C31H36N2O6/c1-18(2)13-24(28-26(34)14-31(3,4)15-27(28)35)32-16-25(29(36)37)33-30(38)39-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,18,23,25,28H,13-17H2,1-4H3,(H,33,38)(H,36,37)/b32-24+
InChIKeyACNPNVSICVRDAL-FEZSWGLMSA-N
MW532.64 g/mol
LogP5.04
Rot. Bonds9

About 3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 90782436) has the molecular formula C31H36N2O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID90782436
Molecular FormulaC31H36N2O6
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(C)C/C(=N\CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C31H36N2O6/c1-18(2)13-24(28-26(34)14-31(3,4)15-27(28)35)32-16-25(29(36)37)33-30(38)39-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,18,23,25,28H,13-17H2,1-4H3,(H,33,38)(H,36,37)/b32-24+
InChIKeyACNPNVSICVRDAL-FEZSWGLMSA-N
XLogP5.04
TPSA122.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]hexanoic acid
CID 135443653
3-(3,3-dimethylcyclobutyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 122240317
9H-fluoren-9-ylmethyl N-[(2R)-1-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]propan-2-yl]carbamate
CID 135967719
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[(1S)-1-hydroxyethyl]amino]propanoic acid
CID 123134010
3-[2-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 70036644
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid
CID 135742629
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trimethylsilylpropanoic acid
CID 165351061
(2R)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 51340588
(2S,7S)-2,7-bis(9H-fluoren-9-ylmethoxycarbonylamino)oct-4-enedioic acid
CID 57135941
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 90782436) is 3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(C)C/C(=N\CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is ACNPNVSICVRDAL-FEZSWGLMSA-N. The full InChI is InChI=1S/C31H36N2O6/c1-18(2)13-24(28-26(34)14-31(3,4)15-27(28)35)32-16-25(29(36)37)33-30(38)39-17-23-21-11-7-5-9-19(21)20-10-6-8-12-22(20)23/h5-12,18,23,25,28H,13-17H2,1-4H3,(H,33,38)(H,36,37)/b32-24+.
What are the key properties of 3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 532.64 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4,4-dimethyl-2,6-dioxocyclohexyl)-3-methylbutylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 90782436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).