N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide

C16H31N3O3 — CID 177135756

IUPACN-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide
SMILESCCC(=O)C(N)CCCCNC(=O)CCCNC(=O)C(C)C
InChIInChI=1S/C16H31N3O3/c1-4-14(20)13(17)8-5-6-10-18-15(21)9-7-11-19-16(22)12(2)3/h12-13H,4-11,17H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyZZDDTYNYWMLTKL-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.13
Rot. Bonds12

About N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide

N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide (PubChem CID 177135756) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide.

Molecular Properties

Compound NameN-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide
PubChem CID177135756
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC NameN-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide
SMILESCCC(=O)C(N)CCCCNC(=O)CCCNC(=O)C(C)C
InChIInChI=1S/C16H31N3O3/c1-4-14(20)13(17)8-5-6-10-18-15(21)9-7-11-19-16(22)12(2)3/h12-13H,4-11,17H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyZZDDTYNYWMLTKL-UHFFFAOYSA-N
XLogP1.13
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.13
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

N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide
CID 177135798
20-[[5-[(5-amino-6-oxooctyl)amino]-1,1-dihydroxy-5-oxopentan-2-yl]amino]-20-oxoicosanoic acid;methanethiol
CID 145026874
N-[(5S)-5-amino-15-(3-aminopropylamino)-6-oxopentadecyl]-2-methylpropanamide
CID 58260355
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
N-[(5S)-5-amino-15-(3-aminopropylamino)-6-oxopentadecyl]butanamide
CID 58260252
N-[(5S)-5-amino-6-oxohexyl]-2-methylpropanamide
CID 138751316
N-[(5S)-5-amino-6-[3-[4-(butylamino)butylamino]propylamino]-6-oxohexyl]octanamide
CID 159397437
18-[[4-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxooctyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123672150
4-(methylamino)-N-[2-(2-methylpropanoylamino)ethyl]butanamide;hydrochloride
CID 119687959
(2S)-2-amino-N-[2-(2-methylpropanoylamino)ethyl]hexanamide
CID 103831039
7-methyl-N-[7-[(7-methyl-6-oxooctanoyl)amino]heptyl]-6-oxooctanamide
CID 170246304

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide?
The IUPAC name of N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide (CID 177135756) is N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide.
What is the SMILES notation for N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide?
The canonical SMILES for N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide is CCC(=O)C(N)CCCCNC(=O)CCCNC(=O)C(C)C.
What is the InChIKey of N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide?
The InChIKey is ZZDDTYNYWMLTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-4-14(20)13(17)8-5-6-10-18-15(21)9-7-11-19-16(22)12(2)3/h12-13H,4-11,17H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide?
N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide has a molecular weight of 313.44 g/mol, XLogP of 1.13, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide is sourced from PubChem (CID 177135756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).