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

C33H63NO5 — CID 10347618

IUPAC2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCC[C@H](CC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C33H63NO5/c1-4-5-6-7-8-9-10-13-16-19-22-25-30(27-31(35)34-28-32(36)37)39-33(38)26-23-20-17-14-11-12-15-18-21-24-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)(H,36,37)/t30-/m1/s1
InChIKeyHGZNYJPHHPDUFK-SSEXGKCCSA-N
MW553.87 g/mol
LogP9.14
Rot. Bonds29

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

2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid (PubChem CID 10347618) has the molecular formula C33H63NO5 and a molecular weight of 553.87 g/mol. Its IUPAC name is 2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid
PubChem CID10347618
Molecular FormulaC33H63NO5
Molecular Weight553.87 g/mol
Exact Mass553.47
IUPAC Name2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCC[C@H](CC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C33H63NO5/c1-4-5-6-7-8-9-10-13-16-19-22-25-30(27-31(35)34-28-32(36)37)39-33(38)26-23-20-17-14-11-12-15-18-21-24-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)(H,36,37)/t30-/m1/s1
InChIKeyHGZNYJPHHPDUFK-SSEXGKCCSA-N
XLogP9.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.87
LogP ≤ 59.14
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)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid (CID 10347618) is 2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid is CCCCCCCCCCCCC[C@H](CC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCCC(C)C.
What is the InChIKey of 2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid?
The InChIKey is HGZNYJPHHPDUFK-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H63NO5/c1-4-5-6-7-8-9-10-13-16-19-22-25-30(27-31(35)34-28-32(36)37)39-33(38)26-23-20-17-14-11-12-15-18-21-24-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)(H,36,37)/t30-/m1/s1.
What are the key properties of 2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid?
2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid has a molecular weight of 553.87 g/mol, XLogP of 9.14, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetic acid is sourced from PubChem (CID 10347618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).