sodium (2R)-2-(N-hexadecanoylanilino)propanoate

C25H40NNaO3 — CID 50899377

IUPACsodium (2R)-2-(N-hexadecanoylanilino)propanoate
SMILESCCCCCCCCCCCCCCCC(=O)N(c1ccccc1)[C@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C25H41NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(27)26(22(2)25(28)29)23-19-16-15-17-20-23;/h15-17,19-20,22H,3-14,18,21H2,1-2H3,(H,28,29);/q;+1/p-1/t22-;/m1./s1
InChIKeyILGHQHBSKWCHKR-VZYDHVRKSA-M
MW425.59 g/mol
LogP2.64
Rot. Bonds17

About sodium (2R)-2-(N-hexadecanoylanilino)propanoate

sodium (2R)-2-(N-hexadecanoylanilino)propanoate (PubChem CID 50899377) has the molecular formula C25H40NNaO3 and a molecular weight of 425.59 g/mol. Its IUPAC name is sodium (2R)-2-(N-hexadecanoylanilino)propanoate.

Molecular Properties

Compound Namesodium (2R)-2-(N-hexadecanoylanilino)propanoate
PubChem CID50899377
Molecular FormulaC25H40NNaO3
Molecular Weight425.59 g/mol
Exact Mass425.29
IUPAC Namesodium (2R)-2-(N-hexadecanoylanilino)propanoate
SMILESCCCCCCCCCCCCCCCC(=O)N(c1ccccc1)[C@H](C)C(=O)[O-].[Na+]
InChIInChI=1S/C25H41NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(27)26(22(2)25(28)29)23-19-16-15-17-20-23;/h15-17,19-20,22H,3-14,18,21H2,1-2H3,(H,28,29);/q;+1/p-1/t22-;/m1./s1
InChIKeyILGHQHBSKWCHKR-VZYDHVRKSA-M
XLogP2.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[dodecanoyl(naphthalen-2-yl)amino]propanoic acid
CID 139753350
N-methyl-N-phenylnonanamide
CID 54136731
9-oxo-N-phenyl-N-propan-2-yldecanamide
CID 70913748
N-ethyl-N-phenyloctadecanamide
CID 151424183
3-(N-octanoylanilino)propanoic acid
CID 60831115
N-phenyl-N-sulfamoylheptadecanamide
CID 54212937
N-heptan-2-yl-N-(3-phenylphenyl)butanamide
CID 71106689
N-hydroxy-N-phenylpentanamide
CID 13199036
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
1,1'-biphenyl;2-methyloctanoate
CID 22157313
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyloctanamide
CID 54856883
1,1'-biphenyl;heptadecan-9-one
CID 19613965

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-(N-hexadecanoylanilino)propanoate?
The IUPAC name of sodium (2R)-2-(N-hexadecanoylanilino)propanoate (CID 50899377) is sodium (2R)-2-(N-hexadecanoylanilino)propanoate.
What is the SMILES notation for sodium (2R)-2-(N-hexadecanoylanilino)propanoate?
The canonical SMILES for sodium (2R)-2-(N-hexadecanoylanilino)propanoate is CCCCCCCCCCCCCCCC(=O)N(c1ccccc1)[C@H](C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2R)-2-(N-hexadecanoylanilino)propanoate?
The InChIKey is ILGHQHBSKWCHKR-VZYDHVRKSA-M. The full InChI is InChI=1S/C25H41NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(27)26(22(2)25(28)29)23-19-16-15-17-20-23;/h15-17,19-20,22H,3-14,18,21H2,1-2H3,(H,28,29);/q;+1/p-1/t22-;/m1./s1.
What are the key properties of sodium (2R)-2-(N-hexadecanoylanilino)propanoate?
sodium (2R)-2-(N-hexadecanoylanilino)propanoate has a molecular weight of 425.59 g/mol, XLogP of 2.64, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-(N-hexadecanoylanilino)propanoate is sourced from PubChem (CID 50899377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).