1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate

C33H35N3O7 — CID 122383068

IUPAC1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)N1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C33H35N3O7/c1-21(2)29(34-32(39)42-20-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27)30(37)36-28(31(38)41-3)17-18-35(36)33(40)43-19-22-11-5-4-6-12-22/h4-16,21,27-29H,17-20H2,1-3H3,(H,34,39)/t28-,29-/m0/s1
InChIKeyFTAIDSYAVNTMPI-VMPREFPWSA-N
MW585.66 g/mol
LogP4.88
Rot. Bonds8

About 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate (PubChem CID 122383068) has the molecular formula C33H35N3O7 and a molecular weight of 585.66 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate
PubChem CID122383068
Molecular FormulaC33H35N3O7
Molecular Weight585.66 g/mol
Exact Mass585.25
IUPAC Name1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)N1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C33H35N3O7/c1-21(2)29(34-32(39)42-20-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27)30(37)36-28(31(38)41-3)17-18-35(36)33(40)43-19-22-11-5-4-6-12-22/h4-16,21,27-29H,17-20H2,1-3H3,(H,34,39)/t28-,29-/m0/s1
InChIKeyFTAIDSYAVNTMPI-VMPREFPWSA-N
XLogP4.88
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
benzyl (3S)-2-[(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]diazinane-1-carboxylate
CID 177421483
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
(2R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199308
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoate
CID 134214563
2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 165445683
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate (CID 122383068) is 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate is COC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)N1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate?
The InChIKey is FTAIDSYAVNTMPI-VMPREFPWSA-N. The full InChI is InChI=1S/C33H35N3O7/c1-21(2)29(34-32(39)42-20-27-25-15-9-7-13-23(25)24-14-8-10-16-26(24)27)30(37)36-28(31(38)41-3)17-18-35(36)33(40)43-19-22-11-5-4-6-12-22/h4-16,21,27-29H,17-20H2,1-3H3,(H,34,39)/t28-,29-/m0/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate has a molecular weight of 585.66 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (3S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrazolidine-1,3-dicarboxylate is sourced from PubChem (CID 122383068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).