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

C33H64N2O4 — CID 22868498

IUPAC(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C33H64N2O4/c1-4-7-10-13-16-17-18-19-22-25-31(36)34-30(26-27-32(37)38)33(39)35(28-23-20-14-11-8-5-2)29-24-21-15-12-9-6-3/h30H,4-29H2,1-3H3,(H,34,36)(H,37,38)/t30-/m0/s1
InChIKeyYVGLHNLETGOHCA-PMERELPUSA-N
MW552.89 g/mol
LogP8.81
Rot. Bonds29

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

(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid (PubChem CID 22868498) has the molecular formula C33H64N2O4 and a molecular weight of 552.89 g/mol. Its IUPAC name is (4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
PubChem CID22868498
Molecular FormulaC33H64N2O4
Molecular Weight552.89 g/mol
Exact Mass552.49
IUPAC Name(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C33H64N2O4/c1-4-7-10-13-16-17-18-19-22-25-31(36)34-30(26-27-32(37)38)33(39)35(28-23-20-14-11-8-5-2)29-24-21-15-12-9-6-3/h30H,4-29H2,1-3H3,(H,34,36)(H,37,38)/t30-/m0/s1
InChIKeyYVGLHNLETGOHCA-PMERELPUSA-N
XLogP8.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 58.81
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

[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 102008762
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
(2S)-5-(dihexadecylamino)-2-(dodecanoylamino)-5-oxopentanoic acid
CID 175032297
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid (CID 22868498) is (4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of (4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid?
The InChIKey is YVGLHNLETGOHCA-PMERELPUSA-N. The full InChI is InChI=1S/C33H64N2O4/c1-4-7-10-13-16-17-18-19-22-25-31(36)34-30(26-27-32(37)38)33(39)35(28-23-20-14-11-8-5-2)29-24-21-15-12-9-6-3/h30H,4-29H2,1-3H3,(H,34,36)(H,37,38)/t30-/m0/s1.
What are the key properties of (4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid?
(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid has a molecular weight of 552.89 g/mol, XLogP of 8.81, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 22868498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).