2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C27H32N2O5 — CID 165445683

IUPAC2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C27H32N2O5/c1-4-27(25(31)32)14-9-15-29(27)24(30)23(17(2)3)28-26(33)34-16-22-20-12-7-5-10-18(20)19-11-6-8-13-21(19)22/h5-8,10-13,17,22-23H,4,9,14-16H2,1-3H3,(H,28,33)(H,31,32)
InChIKeyUQLVZCBQCGZZCX-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.41
Rot. Bonds7

About 2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 165445683) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID165445683
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C27H32N2O5/c1-4-27(25(31)32)14-9-15-29(27)24(30)23(17(2)3)28-26(33)34-16-22-20-12-7-5-10-18(20)19-11-6-8-13-21(19)22/h5-8,10-13,17,22-23H,4,9,14-16H2,1-3H3,(H,28,33)(H,31,32)
InChIKeyUQLVZCBQCGZZCX-UHFFFAOYSA-N
XLogP4.41
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,6S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193538
2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 178198792
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199308
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193635
(3S,4S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 165495085
(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193636
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 90347540
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178194120

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 165445683) is 2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of 2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UQLVZCBQCGZZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-4-27(25(31)32)14-9-15-29(27)24(30)23(17(2)3)28-26(33)34-16-22-20-12-7-5-10-18(20)19-11-6-8-13-21(19)22/h5-8,10-13,17,22-23H,4,9,14-16H2,1-3H3,(H,28,33)(H,31,32).
What are the key properties of 2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165445683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).