(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid

C27H32N2O6 — CID 170539704

IUPAC(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C27H32N2O6/c1-5-28(26(33)35-27(2,3)4)17-14-23(24(30)31)29(15-17)25(32)34-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,17,22-23H,5,14-16H2,1-4H3,(H,30,31)/t17-,23+/m1/s1
InChIKeyDQFUMKCXBQZEOH-HXOBKFHXSA-N
MW480.56 g/mol
LogP4.72
Rot. Bonds5

About (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 170539704) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID170539704
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C27H32N2O6/c1-5-28(26(33)35-27(2,3)4)17-14-23(24(30)31)29(15-17)25(32)34-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,17,22-23H,5,14-16H2,1-4H3,(H,30,31)/t17-,23+/m1/s1
InChIKeyDQFUMKCXBQZEOH-HXOBKFHXSA-N
XLogP4.72
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylic acid
CID 170451433
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylic acid
CID 134224493
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
(2S)-4-aminooxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 167431338
(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98041208
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 169025254
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
4-cyclobutyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 171576184
(2S)-4-cyclopentyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 177259586

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid (CID 170539704) is (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid is CCN(C(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DQFUMKCXBQZEOH-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-5-28(26(33)35-27(2,3)4)17-14-23(24(30)31)29(15-17)25(32)34-16-22-20-12-8-6-10-18(20)19-11-7-9-13-21(19)22/h6-13,17,22-23H,5,14-16H2,1-4H3,(H,30,31)/t17-,23+/m1/s1.
What are the key properties of (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170539704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).