2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid

C24H44N2O5 — CID 45482334

IUPAC2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)O
InChIInChI=1S/C24H44N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-21(27)24(31)26-20(17-6-4-2)23(30)25-19-22(28)29/h20H,3-19H2,1-2H3,(H,25,30)(H,26,31)(H,28,29)/t20-/m0/s1
InChIKeyACMQRJPRCHLVJF-FQEVSTJZSA-N
MW440.63 g/mol
LogP4.52
Rot. Bonds21

About 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid

2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid (PubChem CID 45482334) has the molecular formula C24H44N2O5 and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid
PubChem CID45482334
Molecular FormulaC24H44N2O5
Molecular Weight440.63 g/mol
Exact Mass440.33
IUPAC Name2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)O
InChIInChI=1S/C24H44N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-21(27)24(31)26-20(17-6-4-2)23(30)25-19-22(28)29/h20H,3-19H2,1-2H3,(H,25,30)(H,26,31)(H,28,29)/t20-/m0/s1
InChIKeyACMQRJPRCHLVJF-FQEVSTJZSA-N
XLogP4.52
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid (CID 45482334) is 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid is CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid?
The InChIKey is ACMQRJPRCHLVJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H44N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-21(27)24(31)26-20(17-6-4-2)23(30)25-19-22(28)29/h20H,3-19H2,1-2H3,(H,25,30)(H,26,31)(H,28,29)/t20-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid?
2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid has a molecular weight of 440.63 g/mol, XLogP of 4.52, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetic acid is sourced from PubChem (CID 45482334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).