(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide

C14H27N3O4 — CID 162387523

IUPAC(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N(C)OC
InChIInChI=1S/C14H27N3O4/c1-4-5-6-7-8-9-13(19)16-11(10-12(15)18)14(20)17(2)21-3/h11H,4-10H2,1-3H3,(H2,15,18)(H,16,19)/t11-/m1/s1
InChIKeyHHIKJPKQGLWVMJ-LLVKDONJSA-N
MW301.39 g/mol
LogP0.73
Rot. Bonds11

About (2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide

(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide (PubChem CID 162387523) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide.

Molecular Properties

Compound Name(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide
PubChem CID162387523
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide
SMILESCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N(C)OC
InChIInChI=1S/C14H27N3O4/c1-4-5-6-7-8-9-13(19)16-11(10-12(15)18)14(20)17(2)21-3/h11H,4-10H2,1-3H3,(H2,15,18)(H,16,19)/t11-/m1/s1
InChIKeyHHIKJPKQGLWVMJ-LLVKDONJSA-N
XLogP0.73
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate
CID 162387318
(2S)-2-(decanoylamino)butanediamide
CID 54547398
(2R)-4-amino-4-oxo-2-(tetradecanoylamino)butanoic acid
CID 102500690
(2R)-4-amino-2-(decanoylamino)-4-oxobutanoic acid
CID 107821192
tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
CID 146381764
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
4-amino-4-oxo-2-(pentanoylamino)butanoic acid
CID 43175996
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
(5S)-5-chloro-6,6-dimethyl-3-(octanoylamino)-4-oxoheptanamide
CID 166884598
(2R)-N-[4-(methoxymethyl)phenyl]-2-(tetradecanoylamino)butanediamide
CID 146382019

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide?
The IUPAC name of (2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide (CID 162387523) is (2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide.
What is the SMILES notation for (2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide?
The canonical SMILES for (2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide is CCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N(C)OC.
What is the InChIKey of (2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide?
The InChIKey is HHIKJPKQGLWVMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-4-5-6-7-8-9-13(19)16-11(10-12(15)18)14(20)17(2)21-3/h11H,4-10H2,1-3H3,(H2,15,18)(H,16,19)/t11-/m1/s1.
What are the key properties of (2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide?
(2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide has a molecular weight of 301.39 g/mol, XLogP of 0.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-methoxy-N-methyl-2-(octanoylamino)butanediamide is sourced from PubChem (CID 162387523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).