2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid

C33H61NO5 — CID 139586471

IUPAC2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid
SMILESCC(C)CCCCCCC/C=C\CCC(=O)O[C@@H](CCCCCCCCCCC(C)C)CC(=O)NCC(=O)O
InChIInChI=1S/C33H61NO5/c1-28(2)22-18-14-10-6-5-7-13-17-21-25-33(38)39-30(26-31(35)34-27-32(36)37)24-20-16-12-9-8-11-15-19-23-29(3)4/h13,17,28-30H,5-12,14-16,18-27H2,1-4H3,(H,34,35)(H,36,37)/b17-13-/t30-/m0/s1
InChIKeyHFBDKDXMZGXWHQ-RLKQKTHKSA-N
MW551.85 g/mol
LogP8.77
Rot. Bonds27

About 2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid

2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid (PubChem CID 139586471) has the molecular formula C33H61NO5 and a molecular weight of 551.85 g/mol. Its IUPAC name is 2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid
PubChem CID139586471
Molecular FormulaC33H61NO5
Molecular Weight551.85 g/mol
Exact Mass551.45
IUPAC Name2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid
SMILESCC(C)CCCCCCC/C=C\CCC(=O)O[C@@H](CCCCCCCCCCC(C)C)CC(=O)NCC(=O)O
InChIInChI=1S/C33H61NO5/c1-28(2)22-18-14-10-6-5-7-13-17-21-25-33(38)39-30(26-31(35)34-27-32(36)37)24-20-16-12-9-8-11-15-19-23-29(3)4/h13,17,28-30H,5-12,14-16,18-27H2,1-4H3,(H,34,35)(H,36,37)/b17-13-/t30-/m0/s1
InChIKeyHFBDKDXMZGXWHQ-RLKQKTHKSA-N
XLogP8.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.85
LogP ≤ 58.77
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'}

Analyze 2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid with MolForge

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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
Ngercheumicin F
CID 139583843
Ngercheumicin H
CID 139588444
2-[[15-Methyl-3-(13-methyltetradec-4-enoyloxy)hexadecanoyl]amino]acetic acid
CID 85142878
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-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid (CID 139586471) is 2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid is CC(C)CCCCCCC/C=C\CCC(=O)O[C@@H](CCCCCCCCCCC(C)C)CC(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid?
The InChIKey is HFBDKDXMZGXWHQ-RLKQKTHKSA-N. The full InChI is InChI=1S/C33H61NO5/c1-28(2)22-18-14-10-6-5-7-13-17-21-25-33(38)39-30(26-31(35)34-27-32(36)37)24-20-16-12-9-8-11-15-19-23-29(3)4/h13,17,28-30H,5-12,14-16,18-27H2,1-4H3,(H,34,35)(H,36,37)/b17-13-/t30-/m0/s1.
What are the key properties of 2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid?
2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid has a molecular weight of 551.85 g/mol, XLogP of 8.77, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-14-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetic acid is sourced from PubChem (CID 139586471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).