1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate

C29H31NO4 — CID 11102532

IUPAC1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31NO4/c1-28(2,3)34-27(32)25(18-19-26(31)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
InChIKeyLTHPVYYZQFOAEW-VWLOTQADSA-N
MW457.57 g/mol
LogP5.21
Rot. Bonds7

About 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate

1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate (PubChem CID 11102532) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate
PubChem CID11102532
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C29H31NO4/c1-28(2,3)34-27(32)25(18-19-26(31)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
InChIKeyLTHPVYYZQFOAEW-VWLOTQADSA-N
XLogP5.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate with MolForge

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Related Compounds

N-(9-Phenylfluorenyl)-L-g-O-methylaspartate tert-butyl ester
CID 10863156
N-trityl-l-glutamic acid dimethyl ester
CID 13918195
N-(9-Phenylfluorenyl)-L-g-O-methyl-b,b-dimethylaspartate tert-butyl este
CID 44602396
N-(9-Phenylfluorenyl)-L-g-hydroxy-tert-leucine tert-butyl ester
CID 44602403
(3S)-4-methoxy-4-oxo-3-[(9-phenylfluoren-9-yl)amino]butanoic acid
CID 54213132
tert-butyl (2S)-5-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 387653
ditert-butyl (4S)-2-(fluoromethyl)-4-(tritylamino)pentanedioate
CID 142758222
Tert-butyl 5-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 496186
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)-7-methyl-6-oxo-2-[(9-phenylfluoren-9-yl)amino]oct-4-enoate
CID 10624608
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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate (CID 11102532) is 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate is COC(=O)CC[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate?
The InChIKey is LTHPVYYZQFOAEW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31NO4/c1-28(2,3)34-27(32)25(18-19-26(31)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 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate?
1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate has a molecular weight of 457.57 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]pentanedioate is sourced from PubChem (CID 11102532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).