(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid

C30H34N2O6 — CID 135742629

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid
SMILESC/C(=N\CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C30H34N2O6/c1-18(27-25(33)15-30(2,3)16-26(27)34)31-14-8-13-24(28(35)36)32-29(37)38-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,23-24,33H,8,13-17H2,1-3H3,(H,32,37)(H,35,36)/b31-18+/t24-/m1/s1
InChIKeyHJKFYXWSCAFRFO-FIMPJCGCSA-N
MW518.61 g/mol
LogP5.42
Rot. Bonds9

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid (PubChem CID 135742629) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid
PubChem CID135742629
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid
SMILESC/C(=N\CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C30H34N2O6/c1-18(27-25(33)15-30(2,3)16-26(27)34)31-14-8-13-24(28(35)36)32-29(37)38-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,23-24,33H,8,13-17H2,1-3H3,(H,32,37)(H,35,36)/b31-18+/t24-/m1/s1
InChIKeyHJKFYXWSCAFRFO-FIMPJCGCSA-N
XLogP5.42
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]hexanoic acid
CID 163162428
(2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 71433908
(2S)-5-[3-(4,4-dimethyl-2,6-dioxocyclohexylidene)propylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 15605795
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)ethylideneamino]hexanoyl]amino]acetic acid
CID 135406605
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
(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 122173526
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid (CID 135742629) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid is C/C(=N\CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid?
The InChIKey is HJKFYXWSCAFRFO-FIMPJCGCSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-18(27-25(33)15-30(2,3)16-26(27)34)31-14-8-13-24(28(35)36)32-29(37)38-17-23-21-11-6-4-9-19(21)20-10-5-7-12-22(20)23/h4-7,9-12,23-24,33H,8,13-17H2,1-3H3,(H,32,37)(H,35,36)/b31-18+/t24-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid has a molecular weight of 518.61 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]pentanoic acid is sourced from PubChem (CID 135742629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).