(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide

C21H33N3O4 — CID 162387401

IUPAC(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C21H33N3O4/c1-3-4-5-6-7-8-20(26)24-18(15-19(22)25)21(27)23-14-13-16-9-11-17(28-2)12-10-16/h9-12,18H,3-8,13-15H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyNZFLCZFKSKSIFD-GOSISDBHSA-N
MW391.51 g/mol
LogP2.07
Rot. Bonds14

About (2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide

(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide (PubChem CID 162387401) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
PubChem CID162387401
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C21H33N3O4/c1-3-4-5-6-7-8-20(26)24-18(15-19(22)25)21(27)23-14-13-16-9-11-17(28-2)12-10-16/h9-12,18H,3-8,13-15H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)/t18-/m1/s1
InChIKeyNZFLCZFKSKSIFD-GOSISDBHSA-N
XLogP2.07
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide
CID 162387502
N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide
CID 162387491
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387272
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-3-hydroxy-1-[[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 644336
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
(2R)-N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide
CID 146382019
N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide
CID 146382022
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
ethyl 2-(dodecanoylamino)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 11750865

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide?
The IUPAC name of (2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide (CID 162387401) is (2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide.
What is the SMILES notation for (2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide?
The canonical SMILES for (2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of (2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide?
The InChIKey is NZFLCZFKSKSIFD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-3-4-5-6-7-8-20(26)24-18(15-19(22)25)21(27)23-14-13-16-9-11-17(28-2)12-10-16/h9-12,18H,3-8,13-15H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)/t18-/m1/s1.
What are the key properties of (2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide?
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide has a molecular weight of 391.51 g/mol, XLogP of 2.07, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide is sourced from PubChem (CID 162387401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).