(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid

C21H36N2O5 — CID 70480852

IUPAC(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid
SMILESCCOC(=O)C(CCC1CCCCC1)N[C@@H](C)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C21H36N2O5/c1-3-28-21(27)17(13-12-16-9-5-4-6-10-16)22-15(2)19(24)23-14-8-7-11-18(23)20(25)26/h15-18,22H,3-14H2,1-2H3,(H,25,26)/t15-,17?,18-/m0/s1
InChIKeyMNBQBOIKWAXVFG-YKOWGRMDSA-N
MW396.53 g/mol
LogP2.72
Rot. Bonds9

About (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid (PubChem CID 70480852) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid
PubChem CID70480852
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Name(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid
SMILESCCOC(=O)C(CCC1CCCCC1)N[C@@H](C)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C21H36N2O5/c1-3-28-21(27)17(13-12-16-9-5-4-6-10-16)22-15(2)19(24)23-14-8-7-11-18(23)20(25)26/h15-18,22H,3-14H2,1-2H3,(H,25,26)/t15-,17?,18-/m0/s1
InChIKeyMNBQBOIKWAXVFG-YKOWGRMDSA-N
XLogP2.72
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid (CID 70480852) is (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid is CCOC(=O)C(CCC1CCCCC1)N[C@@H](C)C(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid?
The InChIKey is MNBQBOIKWAXVFG-YKOWGRMDSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-3-28-21(27)17(13-12-16-9-5-4-6-10-16)22-15(2)19(24)23-14-8-7-11-18(23)20(25)26/h15-18,22H,3-14H2,1-2H3,(H,25,26)/t15-,17?,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid has a molecular weight of 396.53 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 70480852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).