4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide

C17H31N3O4 — CID 59091172

IUPAC4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide
SMILESCCCCNC(=O)CCC(NC(=O)C(C)NC(C)=O)C(=O)CCC
InChIInChI=1S/C17H31N3O4/c1-5-7-11-18-16(23)10-9-14(15(22)8-6-2)20-17(24)12(3)19-13(4)21/h12,14H,5-11H2,1-4H3,(H,18,23)(H,19,21)(H,20,24)
InChIKeyKKGGQUAVFNNSKQ-UHFFFAOYSA-N
MW341.45 g/mol
LogP1.06
Rot. Bonds12

About 4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide

4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide (PubChem CID 59091172) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide.

Molecular Properties

Compound Name4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide
PubChem CID59091172
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide
SMILESCCCCNC(=O)CCC(NC(=O)C(C)NC(C)=O)C(=O)CCC
InChIInChI=1S/C17H31N3O4/c1-5-7-11-18-16(23)10-9-14(15(22)8-6-2)20-17(24)12(3)19-13(4)21/h12,14H,5-11H2,1-4H3,(H,18,23)(H,19,21)(H,20,24)
InChIKeyKKGGQUAVFNNSKQ-UHFFFAOYSA-N
XLogP1.06
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.06
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

3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide
CID 16122585
N-Lauroyl-L-glutamic acid di-n-butylamide
CID 113401
N-[(3S)-2,6-dioxopiperidin-3-yl]undecanamide
CID 10935341
N-[(3S)-2,6-dioxopiperidin-3-yl]nonanamide
CID 11054677
N-[(1S)-5-Amino-1-[[(4-amino-1-oxobutyl)(2-amino-2-oxoethyl)amino]methyl]pentyl]hexadecanamide
CID 57413875
(2S)-2-amino-N-dodecylpentanediamide
CID 10519283
N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]hexadecanamide
CID 15984104
palmitoyl-Lys-Lys-Lys-NH2
CID 53319066
Ac-Lys(Ac)-Asu(NH2)(NH2)-Lys(Ac)-NH2
CID 56664966
N-[4-amino-1-[[4-amino-1-[(4-amino-1-carbamoyl-butyl)carbamoyl]butyl]carbamoyl]butyl]tetradecanamide
CID 86577708
N-[4-amino-1-[[4-amino-1-[[4-amino-1-[(4-amino-1-carbamoyl-butyl)carbamoyl]butyl]carbamoyl]butyl]carbamoyl]butyl]octadecanamide
CID 86577788
N-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxododecanamide
CID 53238621

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide?
The IUPAC name of 4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide (CID 59091172) is 4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide.
What is the SMILES notation for 4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide?
The canonical SMILES for 4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide is CCCCNC(=O)CCC(NC(=O)C(C)NC(C)=O)C(=O)CCC.
What is the InChIKey of 4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide?
The InChIKey is KKGGQUAVFNNSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-5-7-11-18-16(23)10-9-14(15(22)8-6-2)20-17(24)12(3)19-13(4)21/h12,14H,5-11H2,1-4H3,(H,18,23)(H,19,21)(H,20,24).
What are the key properties of 4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide?
4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide has a molecular weight of 341.45 g/mol, XLogP of 1.06, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidopropanoylamino)-N-butyl-5-oxooctanamide is sourced from PubChem (CID 59091172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).