methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate

C33H29NO4 — CID 101072587

IUPACmethyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
SMILESCOC(=O)[C@H](CC(C(C)=O)C(=O)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H29NO4/c1-22(35)27(31(36)23-13-5-3-6-14-23)21-30(32(37)38-2)34-33(24-15-7-4-8-16-24)28-19-11-9-17-25(28)26-18-10-12-20-29(26)33/h3-20,27,30,34H,21H2,1-2H3/t27?,30-/m0/s1
InChIKeyBJRFOOLWSZNKRK-MILIPEGGSA-N
MW503.60 g/mol
LogP5.57
Rot. Bonds9

About methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate

methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate (PubChem CID 101072587) has the molecular formula C33H29NO4 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
PubChem CID101072587
Molecular FormulaC33H29NO4
Molecular Weight503.60 g/mol
Exact Mass503.21
IUPAC Namemethyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate
SMILESCOC(=O)[C@H](CC(C(C)=O)C(=O)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H29NO4/c1-22(35)27(31(36)23-13-5-3-6-14-23)21-30(32(37)38-2)34-33(24-15-7-4-8-16-24)28-19-11-9-17-25(28)26-18-10-12-20-29(26)33/h3-20,27,30,34H,21H2,1-2H3/t27?,30-/m0/s1
InChIKeyBJRFOOLWSZNKRK-MILIPEGGSA-N
XLogP5.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O,7-O-ditert-butyl 3-O-methyl (1S,7S)-4-oxo-1,7-bis[(9-phenylfluoren-9-yl)amino]heptane-1,3,7-tricarboxylate
CID 9988248
tert-butyl (E,2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
CID 10625676
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
tert-butyl (2S)-6-oxo-6-phenyl-2-[(9-phenylfluoren-9-yl)amino]hexanoate
CID 10720691
(2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoic acid
CID 11026334
methyl 3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 134849481
methyl (4Z)-1-benzoyl-4-benzylidene-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 135026181
methyl (3aS,4Z,8bR)-4-benzylidene-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 139037541
tert-butyl (2S,2'S,3'S,5'S)-3-oxo-3',5'-diphenylspiro[1H-indene-2,4'-pyrrolidine]-2'-carboxylate
CID 164678118
ethyl 2-(benzylamino)-3-oxo-1H-indene-2-carboxylate
CID 177855752
methyl (4E)-4-benzylidene-7-fluoro-1-(4-methylbenzoyl)-3,8b-dihydroindeno[2,1-b]pyrrole-3a-carboxylate
CID 101547785
methyl (2S)-3-phenyl-2-[[(2S)-2-[(9-phenylfluoren-9-yl)amino]propanoyl]amino]propanoate
CID 10791238

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
The IUPAC name of methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate (CID 101072587) is methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
The canonical SMILES for methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate is COC(=O)[C@H](CC(C(C)=O)C(=O)c1ccccc1)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
The InChIKey is BJRFOOLWSZNKRK-MILIPEGGSA-N. The full InChI is InChI=1S/C33H29NO4/c1-22(35)27(31(36)23-13-5-3-6-14-23)21-30(32(37)38-2)34-33(24-15-7-4-8-16-24)28-19-11-9-17-25(28)26-18-10-12-20-29(26)33/h3-20,27,30,34H,21H2,1-2H3/t27?,30-/m0/s1.
What are the key properties of methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate?
methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate has a molecular weight of 503.60 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-benzoyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]hexanoate is sourced from PubChem (CID 101072587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).