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

C25H28N2O5 — CID 165460791

IUPAC(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C25H28N2O5/c1-15(23(28)27-13-7-12-22(27)24(29)30)16(2)26-25(31)32-14-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-11,15-16,21-22H,7,12-14H2,1-2H3,(H,26,31)(H,29,30)/t15?,16?,22-/m1/s1
InChIKeySEWLSXQNBZWUNB-WTOQYCPUSA-N
MW436.51 g/mol
LogP3.63
Rot. Bonds6

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

(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 165460791) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID165460791
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C25H28N2O5/c1-15(23(28)27-13-7-12-22(27)24(29)30)16(2)26-25(31)32-14-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-11,15-16,21-22H,7,12-14H2,1-2H3,(H,26,31)(H,29,30)/t15?,16?,22-/m1/s1
InChIKeySEWLSXQNBZWUNB-WTOQYCPUSA-N
XLogP3.63
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192954
(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842
(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172641445
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 90347540
(2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 71662106
(2R)-1-[2-(cyclopropylmethyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 165499037
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 146680013
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 178194080
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 165460791) is (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SEWLSXQNBZWUNB-WTOQYCPUSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15(23(28)27-13-7-12-22(27)24(29)30)16(2)26-25(31)32-14-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-11,15-16,21-22H,7,12-14H2,1-2H3,(H,26,31)(H,29,30)/t15?,16?,22-/m1/s1.
What are the key properties of (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165460791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).