1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

C29H32N2O8 — CID 170129960

IUPAC1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
SMILESCC1CC(=O)N(OC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C29H32N2O8/c1-17-15-24(32)31(26(17)34)39-25(33)14-13-23(27(35)38-29(2,3)4)30-28(36)37-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,17,22-23H,13-16H2,1-4H3,(H,30,36)/t17?,23-/m0/s1
InChIKeyGEWILXFVZHYDLL-VXLWULRPSA-N
MW536.58 g/mol
LogP3.87
Rot. Bonds8

About 1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate

1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (PubChem CID 170129960) has the molecular formula C29H32N2O8 and a molecular weight of 536.58 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
PubChem CID170129960
Molecular FormulaC29H32N2O8
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
SMILESCC1CC(=O)N(OC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C29H32N2O8/c1-17-15-24(32)31(26(17)34)39-25(33)14-13-23(27(35)38-29(2,3)4)30-28(36)37-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,17,22-23H,13-16H2,1-4H3,(H,30,36)/t17?,23-/m0/s1
InChIKeyGEWILXFVZHYDLL-VXLWULRPSA-N
XLogP3.87
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
tert-butyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 85251388
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
8-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanedioate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 165110757
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-formylanilino)-5-oxopentanoate
CID 71489840

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate (CID 170129960) is 1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is CC1CC(=O)N(OC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
The InChIKey is GEWILXFVZHYDLL-VXLWULRPSA-N. The full InChI is InChI=1S/C29H32N2O8/c1-17-15-24(32)31(26(17)34)39-25(33)14-13-23(27(35)38-29(2,3)4)30-28(36)37-16-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,17,22-23H,13-16H2,1-4H3,(H,30,36)/t17?,23-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate?
1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate has a molecular weight of 536.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 170129960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).