2,3-bis(hexadecanoylamino)propanoic acid

C35H68N2O4 — CID 11028269

IUPAC2,3-bis(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C35H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)36-31-32(35(40)41)37-34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,36,38)(H,37,39)(H,40,41)
InChIKeyYWKZJFCZTWODLK-UHFFFAOYSA-N
MW580.94 g/mol
LogP9.63
Rot. Bonds32

About 2,3-bis(hexadecanoylamino)propanoic acid

2,3-bis(hexadecanoylamino)propanoic acid (PubChem CID 11028269) has the molecular formula C35H68N2O4 and a molecular weight of 580.94 g/mol. Its IUPAC name is 2,3-bis(hexadecanoylamino)propanoic acid.

Molecular Properties

Compound Name2,3-bis(hexadecanoylamino)propanoic acid
PubChem CID11028269
Molecular FormulaC35H68N2O4
Molecular Weight580.94 g/mol
Exact Mass580.52
IUPAC Name2,3-bis(hexadecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C35H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)36-31-32(35(40)41)37-34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,36,38)(H,37,39)(H,40,41)
InChIKeyYWKZJFCZTWODLK-UHFFFAOYSA-N
XLogP9.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 59.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(hexadecanoylamino)propanoic acid?
The IUPAC name of 2,3-bis(hexadecanoylamino)propanoic acid (CID 11028269) is 2,3-bis(hexadecanoylamino)propanoic acid.
What is the SMILES notation for 2,3-bis(hexadecanoylamino)propanoic acid?
The canonical SMILES for 2,3-bis(hexadecanoylamino)propanoic acid is CCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,3-bis(hexadecanoylamino)propanoic acid?
The InChIKey is YWKZJFCZTWODLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)36-31-32(35(40)41)37-34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,36,38)(H,37,39)(H,40,41).
What are the key properties of 2,3-bis(hexadecanoylamino)propanoic acid?
2,3-bis(hexadecanoylamino)propanoic acid has a molecular weight of 580.94 g/mol, XLogP of 9.63, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(hexadecanoylamino)propanoic acid is sourced from PubChem (CID 11028269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).