5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid

C16H30N2O3 — CID 175553267

IUPAC5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(CCC(=O)O)C(=O)N(CCCC)CCCC
InChIInChI=1S/C16H30N2O3/c1-4-7-12-18(13-8-5-2)16(21)14(17-11-6-3)9-10-15(19)20/h6,14,17H,3-5,7-13H2,1-2H3,(H,19,20)
InChIKeyDJWYQTQGIKTQFY-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.42
Rot. Bonds13

About 5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid

5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid (PubChem CID 175553267) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid.

Molecular Properties

Compound Name5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid
PubChem CID175553267
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid
SMILESC=CCNC(CCC(=O)O)C(=O)N(CCCC)CCCC
InChIInChI=1S/C16H30N2O3/c1-4-7-12-18(13-8-5-2)16(21)14(17-11-6-3)9-10-15(19)20/h6,14,17H,3-5,7-13H2,1-2H3,(H,19,20)
InChIKeyDJWYQTQGIKTQFY-UHFFFAOYSA-N
XLogP2.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
(2S)-2-(dibutylcarbamoylamino)pentanedioic acid
CID 61185545
(2S)-N,N-dibutyl-2-(dodecylamino)pentanediamide
CID 129308152
(4S)-5-(dipentylamino)-5-oxo-4-(3-phenylprop-2-enoylamino)pentanoic acid
CID 67898518
[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 102008762
2-[[butyl(2-hydroxyethyl)carbamoyl]amino]pentanedioic acid
CID 61447464
(4S)-4-[(4-chlorophenyl)carbamoylamino]-5-(dipentylamino)-5-oxopentanoic acid
CID 67898893
5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid
CID 138683542
(4S)-5-(dipentylamino)-4-(naphthalene-2-carbonylamino)-5-oxopentanoic acid
CID 3037347
4-oxo-3-(prop-2-enylamino)pentanoic acid
CID 82322653

Frequently Asked Questions

What is the IUPAC name of 5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid?
The IUPAC name of 5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid (CID 175553267) is 5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid.
What is the SMILES notation for 5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid?
The canonical SMILES for 5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid is C=CCNC(CCC(=O)O)C(=O)N(CCCC)CCCC.
What is the InChIKey of 5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid?
The InChIKey is DJWYQTQGIKTQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-7-12-18(13-8-5-2)16(21)14(17-11-6-3)9-10-15(19)20/h6,14,17H,3-5,7-13H2,1-2H3,(H,19,20).
What are the key properties of 5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid?
5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.42, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid is sourced from PubChem (CID 175553267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).