2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid

C38H73NO4 — CID 163282073

IUPAC2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)NCC(=O)O
InChIInChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)35(38(43)39-34-37(41)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,39,43)(H,41,42)
InChIKeyWREHEJAUUBQVIQ-UHFFFAOYSA-N
MW608.01 g/mol
LogP11.51
Rot. Bonds35

About 2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid

2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid (PubChem CID 163282073) has the molecular formula C38H73NO4 and a molecular weight of 608.01 g/mol. Its IUPAC name is 2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid
PubChem CID163282073
Molecular FormulaC38H73NO4
Molecular Weight608.01 g/mol
Exact Mass607.55
IUPAC Name2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)NCC(=O)O
InChIInChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)35(38(43)39-34-37(41)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,39,43)(H,41,42)
InChIKeyWREHEJAUUBQVIQ-UHFFFAOYSA-N
XLogP11.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.01
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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13-pentadecylheptacosane-12,14-dione
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(2S)-2-amino-6-(2-octanoyldodecanoylamino)hexanoic acid
CID 146471914
N-(2,3-dihydroxypropyl)-2-hexyl-3-oxodecanamide
CID 11645877
17-butyltritriacontane-16,18-dione
CID 173360243
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid?
The IUPAC name of 2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid (CID 163282073) is 2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid?
The canonical SMILES for 2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid is CCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)NCC(=O)O.
What is the InChIKey of 2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid?
The InChIKey is WREHEJAUUBQVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(40)35(38(43)39-34-37(41)42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,39,43)(H,41,42).
What are the key properties of 2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid?
2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid has a molecular weight of 608.01 g/mol, XLogP of 11.51, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hexadecyl-3-oxoicosanoyl)amino]acetic acid is sourced from PubChem (CID 163282073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).