(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid

C29H58N2O3 — CID 139816413

IUPAC(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
SMILESCCCCCCCCN[C@@H](CCC(=O)O)C(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C29H58N2O3/c1-4-7-10-13-16-19-24-30-27(22-23-28(32)33)29(34)31(25-20-17-14-11-8-5-2)26-21-18-15-12-9-6-3/h27,30H,4-26H2,1-3H3,(H,32,33)/t27-/m0/s1
InChIKeyUVBDOFCTFLRQFT-MHZLTWQESA-N
MW482.79 g/mol
LogP7.72
Rot. Bonds26

About (4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid

(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid (PubChem CID 139816413) has the molecular formula C29H58N2O3 and a molecular weight of 482.79 g/mol. Its IUPAC name is (4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
PubChem CID139816413
Molecular FormulaC29H58N2O3
Molecular Weight482.79 g/mol
Exact Mass482.44
IUPAC Name(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
SMILESCCCCCCCCN[C@@H](CCC(=O)O)C(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C29H58N2O3/c1-4-7-10-13-16-19-24-30-27(22-23-28(32)33)29(34)31(25-20-17-14-11-8-5-2)26-21-18-15-12-9-6-3/h27,30H,4-26H2,1-3H3,(H,32,33)/t27-/m0/s1
InChIKeyUVBDOFCTFLRQFT-MHZLTWQESA-N
XLogP7.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280
(2S)-N,N-dibutyl-2-(dodecylamino)pentanediamide
CID 129308152
N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
CID 175330066
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
5-(dibutylamino)-5-oxo-4-(prop-2-enylamino)pentanoic acid
CID 175553267
[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 102008762
5-aminooxy-5-oxo-4-(pentylamino)pentanoic acid
CID 174834752
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid (CID 139816413) is (4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid is CCCCCCCCN[C@@H](CCC(=O)O)C(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of (4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid?
The InChIKey is UVBDOFCTFLRQFT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H58N2O3/c1-4-7-10-13-16-19-24-30-27(22-23-28(32)33)29(34)31(25-20-17-14-11-8-5-2)26-21-18-15-12-9-6-3/h27,30H,4-26H2,1-3H3,(H,32,33)/t27-/m0/s1.
What are the key properties of (4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid?
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid has a molecular weight of 482.79 g/mol, XLogP of 7.72, 26 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid is sourced from PubChem (CID 139816413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).