(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid

C24H45NO5 — CID 87686362

IUPAC(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](CC(=O)O)N(C)C
InChIInChI=1S/C24H45NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)30-24(29)21(25(2)3)20-22(26)27/h21H,4-20H2,1-3H3,(H,26,27)/t21-/m0/s1
InChIKeyNTMSFYAFJRFHST-NRFANRHFSA-N
MW427.63 g/mol
LogP5.72
Rot. Bonds20

About (3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid

(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid (PubChem CID 87686362) has the molecular formula C24H45NO5 and a molecular weight of 427.63 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid
PubChem CID87686362
Molecular FormulaC24H45NO5
Molecular Weight427.63 g/mol
Exact Mass427.33
IUPAC Name(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](CC(=O)O)N(C)C
InChIInChI=1S/C24H45NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)30-24(29)21(25(2)3)20-22(26)27/h21H,4-20H2,1-3H3,(H,26,27)/t21-/m0/s1
InChIKeyNTMSFYAFJRFHST-NRFANRHFSA-N
XLogP5.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
(3S)-3-[bis[(Z)-octadec-9-enyl]amino]-4-[6-[(2S)-2-[bis[(Z)-octadec-9-enyl]amino]-3-carboxypropanoyl]oxy-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 88505323
(2S)-2-[methyl(tridecanoyloxy)amino]butanedioic acid
CID 151460285
9-decanoyloxy-9-oxononanoic acid
CID 170637743
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
2-amino-3-dodecanoyloxy-3-oxopropanoic acid
CID 135353047
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
pentadecanoyl hexadecanoate
CID 87499774
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid (CID 87686362) is (3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@H](CC(=O)O)N(C)C.
What is the InChIKey of (3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid?
The InChIKey is NTMSFYAFJRFHST-NRFANRHFSA-N. The full InChI is InChI=1S/C24H45NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)30-24(29)21(25(2)3)20-22(26)27/h21H,4-20H2,1-3H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid?
(3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid has a molecular weight of 427.63 g/mol, XLogP of 5.72, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dimethylamino)-4-octadecanoyloxy-4-oxobutanoic acid is sourced from PubChem (CID 87686362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).