5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid

C21H40N2O4 — CID 138683542

IUPAC5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid
SMILESCCCCCC(=O)N(CC)C(CCC(=O)O)C(=O)N(CCCC)CCCC
InChIInChI=1S/C21H40N2O4/c1-5-9-12-13-19(24)23(8-4)18(14-15-20(25)26)21(27)22(16-10-6-2)17-11-7-3/h18H,5-17H2,1-4H3,(H,25,26)
InChIKeyRDMFQRSUPLBCIQ-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.08
Rot. Bonds16

About 5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid

5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid (PubChem CID 138683542) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is 5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid
PubChem CID138683542
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Name5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid
SMILESCCCCCC(=O)N(CC)C(CCC(=O)O)C(=O)N(CCCC)CCCC
InChIInChI=1S/C21H40N2O4/c1-5-9-12-13-19(24)23(8-4)18(14-15-20(25)26)21(27)22(16-10-6-2)17-11-7-3/h18H,5-17H2,1-4H3,(H,25,26)
InChIKeyRDMFQRSUPLBCIQ-UHFFFAOYSA-N
XLogP4.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(octadecanoyl)amino]acetic acid
CID 175340712
N-ethyl-N-(1-hydroxyethyl)hexanamide
CID 174417992
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
5-[butan-2-yl(butyl)amino]-5-oxopentanoic acid
CID 60662142
N-butyl-N-octyldecanamide
CID 18913402
5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413
(4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 91019604
CID 88685642
CID 88685642
2-[octadecanoyl(pentyl)amino]acetic acid
CID 175340865
2-[hexadecyl(nonanoyl)amino]acetic acid
CID 138918698
N,N-di(nonyl)octanamide
CID 533141

Frequently Asked Questions

What is the IUPAC name of 5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid (CID 138683542) is 5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid is CCCCCC(=O)N(CC)C(CCC(=O)O)C(=O)N(CCCC)CCCC.
What is the InChIKey of 5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid?
The InChIKey is RDMFQRSUPLBCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O4/c1-5-9-12-13-19(24)23(8-4)18(14-15-20(25)26)21(27)22(16-10-6-2)17-11-7-3/h18H,5-17H2,1-4H3,(H,25,26).
What are the key properties of 5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid?
5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid has a molecular weight of 384.56 g/mol, XLogP of 4.08, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 138683542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).