N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide

C16H31N3O3 — CID 145289155

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
SMILESCCC(C)C(=O)NCCCCCC(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C16H31N3O3/c1-5-12(4)16(22)18-10-8-6-7-9-13(20)19-14(11(2)3)15(17)21/h11-12,14H,5-10H2,1-4H3,(H2,17,21)(H,18,22)(H,19,20)
InChIKeyRLLNWUWGCZKSII-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.34
Rot. Bonds11

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide (PubChem CID 145289155) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
PubChem CID145289155
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide
SMILESCCC(C)C(=O)NCCCCCC(=O)NC(C(N)=O)C(C)C
InChIInChI=1S/C16H31N3O3/c1-5-12(4)16(22)18-10-8-6-7-9-13(20)19-14(11(2)3)15(17)21/h11-12,14H,5-10H2,1-4H3,(H2,17,21)(H,18,22)(H,19,20)
InChIKeyRLLNWUWGCZKSII-UHFFFAOYSA-N
XLogP1.34
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 92910
Acetylleucyl-leucyl-norleucinal
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Valrocemide
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Cyclo(glycyl-L-leucyl)
CID 927723
Cyclo(L-leucyl-L-leucyl)
CID 192731
2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]propanamide
CID 11735999
Cyclo(leucylglycine)
CID 2902
Cyclo(alanyl-leucyl)
CID 13879946
Lycetamine
CID 10595298
L-valyl-L-proline hexylamide
CID 11623539
Hexanamide, 2,6-diamino-N-dodecyl-, (S)-
CID 10805166
(2S)-aminobutyryl-L-proline-(2S)-methylbutylamide
CID 11623159

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide (CID 145289155) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide is CCC(C)C(=O)NCCCCCC(=O)NC(C(N)=O)C(C)C.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide?
The InChIKey is RLLNWUWGCZKSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-5-12(4)16(22)18-10-8-6-7-9-13(20)19-14(11(2)3)15(17)21/h11-12,14H,5-10H2,1-4H3,(H2,17,21)(H,18,22)(H,19,20).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide has a molecular weight of 313.44 g/mol, XLogP of 1.34, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2-methylbutanoylamino)hexanamide is sourced from PubChem (CID 145289155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).