1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate

C28H29NO4 — CID 10863156

IUPAC1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate
SMILESCOC(=O)C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C28H29NO4/c1-27(2,3)33-26(31)24(18-25(30)32-4)29-28(19-12-6-5-7-13-19)22-16-10-8-14-20(22)21-15-9-11-17-23(21)28/h5-17,24,29H,18H2,1-4H3/t24-/m0/s1
InChIKeyPTQBWENNPPRNPG-DEOSSOPVSA-N
MW443.54 g/mol
LogP4.82
Rot. Bonds6

About 1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate

1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate (PubChem CID 10863156) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate
PubChem CID10863156
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate
SMILESCOC(=O)C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C28H29NO4/c1-27(2,3)33-26(31)24(18-25(30)32-4)29-28(19-12-6-5-7-13-19)22-16-10-8-14-20(22)21-15-9-11-17-23(21)28/h5-17,24,29H,18H2,1-4H3/t24-/m0/s1
InChIKeyPTQBWENNPPRNPG-DEOSSOPVSA-N
XLogP4.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate (CID 10863156) is 1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate is COC(=O)C[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate?
The InChIKey is PTQBWENNPPRNPG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29NO4/c1-27(2,3)33-26(31)24(18-25(30)32-4)29-28(19-12-6-5-7-13-19)22-16-10-8-14-20(22)21-15-9-11-17-23(21)28/h5-17,24,29H,18H2,1-4H3/t24-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate?
1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate has a molecular weight of 443.54 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl (2S)-2-[(9-phenylfluoren-9-yl)amino]butanedioate is sourced from PubChem (CID 10863156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).