(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid

C26H30N2O5 — CID 178191895

IUPAC(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)CCN1C(=O)C[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30N2O5/c1-16(13-24(29)28-12-11-18(25(30)31)14-17(28)2)27-26(32)33-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,23H,11-15H2,1-2H3,(H,27,32)(H,30,31)/t16-,17+,18+/m0/s1
InChIKeyJIBTUQQEFOHTFB-RCCFBDPRSA-N
MW450.54 g/mol
LogP4.02
Rot. Bonds6

About (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid

(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 178191895) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID178191895
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid
SMILESC[C@@H]1C[C@H](C(=O)O)CCN1C(=O)C[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H30N2O5/c1-16(13-24(29)28-12-11-18(25(30)31)14-17(28)2)27-26(32)33-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,23H,11-15H2,1-2H3,(H,27,32)(H,30,31)/t16-,17+,18+/m0/s1
InChIKeyJIBTUQQEFOHTFB-RCCFBDPRSA-N
XLogP4.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,4S)-1-[3-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178196728
(2R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199308
(2R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192954
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192014
(2R,4R)-1-[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178202924
(2S,4S)-1-[(2S)-3-(dimethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178199187
(2R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178192017
(2R,4R)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178193658
(2R,4R)-1-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropanecarbonyl]-2-methylpiperidine-4-carboxylic acid
CID 165447074
trans-(1R,2S)-2-[[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178196251
9H-fluoren-9-ylmethyl N-[(2S)-4-(4,4-difluoropiperidin-1-yl)-4-oxobutan-2-yl]carbamate
CID 175170385
trans-(1R,3R)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 165446007

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid (CID 178191895) is (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid is C[C@@H]1C[C@H](C(=O)O)CCN1C(=O)C[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is JIBTUQQEFOHTFB-RCCFBDPRSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-16(13-24(29)28-12-11-18(25(30)31)14-17(28)2)27-26(32)33-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,16-18,23H,11-15H2,1-2H3,(H,27,32)(H,30,31)/t16-,17+,18+/m0/s1.
What are the key properties of (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid?
(2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 178191895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).