5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate

C28H55N3O5 — CID 90027957

IUPAC5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)[C@@H](N)CCC(=O)ON(C)C
InChIInChI=1S/C28H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(32)30-23-19-24-35-28(34)25(29)21-22-27(33)36-31(2)3/h25H,4-24,29H2,1-3H3,(H,30,32)/t25-/m0/s1
InChIKeyKQCAGFXALWCLPQ-VWLOTQADSA-N
MW513.76 g/mol
LogP5.42
Rot. Bonds25

About 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate

5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate (PubChem CID 90027957) has the molecular formula C28H55N3O5 and a molecular weight of 513.76 g/mol. Its IUPAC name is 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate
PubChem CID90027957
Molecular FormulaC28H55N3O5
Molecular Weight513.76 g/mol
Exact Mass513.41
IUPAC Name5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)[C@@H](N)CCC(=O)ON(C)C
InChIInChI=1S/C28H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(32)30-23-19-24-35-28(34)25(29)21-22-27(33)36-31(2)3/h25H,4-24,29H2,1-3H3,(H,30,32)/t25-/m0/s1
InChIKeyKQCAGFXALWCLPQ-VWLOTQADSA-N
XLogP5.42
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.76
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate with MolForge

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Related Compounds

decyl (2S)-2-amino-6-(octadecanoylamino)hexanoate
CID 54276996
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate
CID 174846604
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
N-(3-aminooxypropyl)hexadecanamide
CID 88573336
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
[3-(hexadecanoylamino)propyl-methylamino] tetradecanoate
CID 100955044
[5-[3-[4-(dimethylamino)butanoylamino]propylamino]-5-oxopentyl] 2-hexyldecanoate
CID 170643425
2-trimethylsilylethyl 2-amino-6-[[(E)-hexadec-8-enoyl]amino]hexanoate
CID 88536969
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810

Frequently Asked Questions

What is the IUPAC name of 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate?
The IUPAC name of 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate (CID 90027957) is 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate.
What is the SMILES notation for 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate?
The canonical SMILES for 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate is CCCCCCCCCCCCCCCCCC(=O)NCCCOC(=O)[C@@H](N)CCC(=O)ON(C)C.
What is the InChIKey of 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate?
The InChIKey is KQCAGFXALWCLPQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H55N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(32)30-23-19-24-35-28(34)25(29)21-22-27(33)36-31(2)3/h25H,4-24,29H2,1-3H3,(H,30,32)/t25-/m0/s1.
What are the key properties of 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate?
5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate has a molecular weight of 513.76 g/mol, XLogP of 5.42, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(dimethylamino) 1-O-[3-(octadecanoylamino)propyl] (2S)-2-aminopentanedioate is sourced from PubChem (CID 90027957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).