2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid

C34H63NO5 — CID 85142878

IUPAC2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid
SMILESCC(C)CCCCCCCC=CCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)O
InChIInChI=1S/C34H63NO5/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(36)35-28-33(37)38)40-34(39)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h14,18,29-31H,5-13,15-17,19-28H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyIZIYPDPHWIMFEM-UHFFFAOYSA-N
MW565.88 g/mol
LogP9.16
Rot. Bonds28

About 2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid

2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid (PubChem CID 85142878) has the molecular formula C34H63NO5 and a molecular weight of 565.88 g/mol. Its IUPAC name is 2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid
PubChem CID85142878
Molecular FormulaC34H63NO5
Molecular Weight565.88 g/mol
Exact Mass565.47
IUPAC Name2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid
SMILESCC(C)CCCCCCCC=CCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)O
InChIInChI=1S/C34H63NO5/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(36)35-28-33(37)38)40-34(39)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h14,18,29-31H,5-13,15-17,19-28H2,1-4H3,(H,35,36)(H,37,38)
InChIKeyIZIYPDPHWIMFEM-UHFFFAOYSA-N
XLogP9.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.88
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 122177565
CID 122177565
Topostin B-553
CID 10347618
N-[3-(13-methyl-tetradecanoyl)-13-methyl-hexadecanoyl] glycine
CID 10347972
methyl (2S)-2-[[(Z)-3-hydroxyhexadec-9-enoyl]amino]propanoate
CID 145955241
N-(15-methyl-3-(13-methyl-tetradecanoyloxy)-hexadecanoyl)-glycine
CID 10008140
N-(15-methyl-3-(13-methyl-4Z-tetradecenoyloxy)-hexadecanoyl)-glycine methyl ester
CID 138454230
S-(-)-N-(14-methyl-3-(13-methyl-4Z-tetradecenoyloxy)pentadecanoyl)glycine
CID 139586471
Ngercheumicin F
CID 139583843
Ngercheumicin H
CID 139588444
dodecyl 3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]propanoate
CID 44315402
N-(15-methyl-3-(13-methyl-4Z-tetradecenoyloxy)-hexadecanoyl)-glycine
CID 10507193
N-(3R-(15-methyl-3-(13-methyl-tetradecenoyloxy)-hexadecanoyl)-glycyl)-L-serine
CID 138454219

Frequently Asked Questions

What is the IUPAC name of 2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid?
The IUPAC name of 2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid (CID 85142878) is 2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid?
The canonical SMILES for 2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid is CC(C)CCCCCCCC=CCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)O.
What is the InChIKey of 2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid?
The InChIKey is IZIYPDPHWIMFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63NO5/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(36)35-28-33(37)38)40-34(39)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h14,18,29-31H,5-13,15-17,19-28H2,1-4H3,(H,35,36)(H,37,38).
What are the key properties of 2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid?
2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid has a molecular weight of 565.88 g/mol, XLogP of 9.16, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[15-methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid is sourced from PubChem (CID 85142878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).