4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid

C50H93NO9 — CID 134205292

IUPAC4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)NC(=O)CCC(=O)O
InChIInChI=1S/C50H93NO9/c1-4-7-10-13-16-19-22-25-28-31-34-37-47(55)58-42-50(51-45(52)40-41-46(53)54,43-59-48(56)38-35-32-29-26-23-20-17-14-11-8-5-2)44-60-49(57)39-36-33-30-27-24-21-18-15-12-9-6-3/h4-44H2,1-3H3,(H,51,52)(H,53,54)
InChIKeyNRVVCNMOCDHDFA-UHFFFAOYSA-N
MW852.29 g/mol
LogP13.44
Rot. Bonds46

About 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid

4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 134205292) has the molecular formula C50H93NO9 and a molecular weight of 852.29 g/mol. Its IUPAC name is 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
PubChem CID134205292
Molecular FormulaC50H93NO9
Molecular Weight852.29 g/mol
Exact Mass851.69
IUPAC Name4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)NC(=O)CCC(=O)O
InChIInChI=1S/C50H93NO9/c1-4-7-10-13-16-19-22-25-28-31-34-37-47(55)58-42-50(51-45(52)40-41-46(53)54,43-59-48(56)38-35-32-29-26-23-20-17-14-11-8-5-2)44-60-49(57)39-36-33-30-27-24-21-18-15-12-9-6-3/h4-44H2,1-3H3,(H,51,52)(H,53,54)
InChIKeyNRVVCNMOCDHDFA-UHFFFAOYSA-N
XLogP13.44
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.29
LogP ≤ 513.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
CID 25270103
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate
CID 102336416
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25269776
[2-[[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]amino]-3-tetradecanoyloxy-2-(tetradecanoyloxymethyl)propyl] tetradecanoate
CID 134399261
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25270442
[2-[(2-aminoacetyl)amino]-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate
CID 101219690
2-methyl-3-nonanoyloxy-2-(nonanoyloxymethyl)propanoic acid
CID 101204578
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid (CID 134205292) is 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is NRVVCNMOCDHDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H93NO9/c1-4-7-10-13-16-19-22-25-28-31-34-37-47(55)58-42-50(51-45(52)40-41-46(53)54,43-59-48(56)38-35-32-29-26-23-20-17-14-11-8-5-2)44-60-49(57)39-36-33-30-27-24-21-18-15-12-9-6-3/h4-44H2,1-3H3,(H,51,52)(H,53,54).
What are the key properties of 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid?
4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 852.29 g/mol, XLogP of 13.44, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134205292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).