N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide

C21H39N3O3 — CID 67038034

IUPACtert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCN2CCCCC2
InChIInChI=1S/C21H39N3O3/c1-21(2,3)27-20(26)23-18(16-17-10-6-4-7-11-17)19(25)22-12-15-24-13-8-5-9-14-24/h17-18H,4-16H2,1-3H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyHJVYALKIJSNAJK-SFHVURJKSA-N
MW381.60 g/mol
LogP4.30
Rot. Bonds9

About N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide

N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide (PubChem CID 67038034) has the molecular formula C21H39N3O3 and a molecular weight of 381.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound NameN-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide
PubChem CID67038034
Molecular FormulaC21H39N3O3
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC Nametert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCN2CCCCC2
InChIInChI=1S/C21H39N3O3/c1-21(2,3)27-20(26)23-18(16-17-10-6-4-7-11-17)19(25)22-12-15-24-13-8-5-9-14-24/h17-18H,4-16H2,1-3H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyHJVYALKIJSNAJK-SFHVURJKSA-N
XLogP4.30
TPSA70.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity464

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide?
The IUPAC name of N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide (CID 67038034) is tert-butyl N-[(2S)-3-cyclohexyl-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamate.
What is the SMILES notation for N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide?
The canonical SMILES for N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCN2CCCCC2.
What is the InChIKey of N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide?
The InChIKey is HJVYALKIJSNAJK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H39N3O3/c1-21(2,3)27-20(26)23-18(16-17-10-6-4-7-11-17)19(25)22-12-15-24-13-8-5-9-14-24/h17-18H,4-16H2,1-3H3,(H,22,25)(H,23,26)/t18-/m0/s1.
What are the key properties of N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide?
N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide has a molecular weight of 381.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-t-butoxycarbonyl-beta-cyclohexyl-L-alanine 2-(1-piperidinyl)ethyl amide is sourced from PubChem (CID 67038034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).