2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid

C34H65NO5 — CID 10008140

IUPAC2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid
SMILESCC(C)CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)O
InChIInChI=1S/C34H65NO5/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/h29-31H,5-28H2,1-4H3,(H,35,36)(H,37,38)/t31-/m1/s1
InChIKeyOYOGBQCTBJMFBW-WJOKGBTCSA-N
MW567.90 g/mol
LogP9.38
Rot. Bonds29

About 2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid

2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid (PubChem CID 10008140) has the molecular formula C34H65NO5 and a molecular weight of 567.90 g/mol. Its IUPAC name is 2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid
PubChem CID10008140
Molecular FormulaC34H65NO5
Molecular Weight567.90 g/mol
Exact Mass567.49
IUPAC Name2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid
SMILESCC(C)CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)O
InChIInChI=1S/C34H65NO5/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/h29-31H,5-28H2,1-4H3,(H,35,36)(H,37,38)/t31-/m1/s1
InChIKeyOYOGBQCTBJMFBW-WJOKGBTCSA-N
XLogP9.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclo[Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-aIle-Ser-aThr]
CID 11479333
Emericellamide A
CID 16216151
Emericellamide B
CID 16216152
Globomycin
CID 115071
cyclo[Gly-ObAla(2R-Me,3R-decyl)-N(Me)Leu-aIle-Ser-aThr]
CID 76328341
cyclo[Gly-ObAla(2R-Me,3R-decyl)-N(Me)Leu-Ile-Ser-aThr]
CID 138479032
cyclo[Dap-aThr-Gly-ObAla(2R-Me,3R-hexyl)-N(Me)Leu-Leu]
CID 155209934
cyclo[Ile-ObAla(3R-undecyl)-D-Leu-Ser-Thr-D-Leu]
CID 122177566
CID 122177562
CID 122177562
CID 122177563
CID 122177563
CID 122177564
CID 122177564
Isariin
CID 73424

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid (CID 10008140) is 2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid is CC(C)CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid?
The InChIKey is OYOGBQCTBJMFBW-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H65NO5/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/h29-31H,5-28H2,1-4H3,(H,35,36)(H,37,38)/t31-/m1/s1.
What are the key properties of 2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid?
2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid has a molecular weight of 567.90 g/mol, XLogP of 9.38, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid is sourced from PubChem (CID 10008140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).