methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate

C29H31NO3 — CID 10599285

IUPACmethyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate
SMILESCOC(=O)[C@H](CCC(=O)C(C)(C)C)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31NO3/c1-28(2,3)26(31)19-18-25(27(32)33-4)30-29(20-12-6-5-7-13-20)23-16-10-8-14-21(23)22-15-9-11-17-24(22)29/h5-17,25,30H,18-19H2,1-4H3/t25-/m0/s1
InChIKeyZKOALNTZHJNKTB-VWLOTQADSA-N
MW441.57 g/mol
LogP5.49
Rot. Bonds7

About methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate

methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate (PubChem CID 10599285) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate.

Molecular Properties

Compound Namemethyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate
PubChem CID10599285
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Namemethyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate
SMILESCOC(=O)[C@H](CCC(=O)C(C)(C)C)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31NO3/c1-28(2,3)26(31)19-18-25(27(32)33-4)30-29(20-12-6-5-7-13-20)23-16-10-8-14-21(23)22-15-9-11-17-24(22)29/h5-17,25,30H,18-19H2,1-4H3/t25-/m0/s1
InChIKeyZKOALNTZHJNKTB-VWLOTQADSA-N
XLogP5.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(naphthalen-1-ylmethyl)amino]-2,3-dihydro-1H-indene-2-carboxylate
CID 60330341
N-(9-Phenylfluorenyl)-L-g-O-methyl-b,b-dimethylaspartate tert-butyl este
CID 44602396
(2S)-2-[(9-methoxycarbonylfluoren-9-yl)amino]-4-methylpentanoic acid
CID 54328450
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
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]non-4-enoate
CID 10696136
tert-butyl (E,2S)-7,7-dimethyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
CID 10743840
tert-butyl (E,2S)-6-oxo-2-[(9-phenylfluoren-9-yl)amino]hept-4-enoate
CID 10789861
(2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoic acid
CID 11026334
1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate
CID 11102532
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate?
The IUPAC name of methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate (CID 10599285) is methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate.
What is the SMILES notation for methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate?
The canonical SMILES for methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate is COC(=O)[C@H](CCC(=O)C(C)(C)C)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate?
The InChIKey is ZKOALNTZHJNKTB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31NO3/c1-28(2,3)26(31)19-18-25(27(32)33-4)30-29(20-12-6-5-7-13-20)23-16-10-8-14-21(23)22-15-9-11-17-24(22)29/h5-17,25,30H,18-19H2,1-4H3/t25-/m0/s1.
What are the key properties of methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate?
methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate has a molecular weight of 441.57 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6,6-dimethyl-5-oxo-2-[(9-phenylfluoren-9-yl)amino]heptanoate is sourced from PubChem (CID 10599285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).