potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate

C19H28KNO4 — CID 71587774

IUPACpotassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-].[K+]
InChIInChI=1S/C19H29NO4.K/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15;/h10-13,17,21H,2-9,14H2,1H3,(H,20,22)(H,23,24);/q;+1/p-1/t17-;/m0./s1
InChIKeyGFFSHIVMOVAQMY-LMOVPXPDSA-M
MW373.53 g/mol
LogP-0.69
Rot. Bonds12

About potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate

potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 71587774) has the molecular formula C19H28KNO4 and a molecular weight of 373.53 g/mol. Its IUPAC name is potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namepotassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID71587774
Molecular FormulaC19H28KNO4
Molecular Weight373.53 g/mol
Exact Mass373.17
IUPAC Namepotassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-].[K+]
InChIInChI=1S/C19H29NO4.K/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15;/h10-13,17,21H,2-9,14H2,1H3,(H,20,22)(H,23,24);/q;+1/p-1/t17-;/m0./s1
InChIKeyGFFSHIVMOVAQMY-LMOVPXPDSA-M
XLogP-0.69
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 5-0.69
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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Frequently Asked Questions

What is the IUPAC name of potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate (CID 71587774) is potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate is CCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-].[K+].
What is the InChIKey of potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is GFFSHIVMOVAQMY-LMOVPXPDSA-M. The full InChI is InChI=1S/C19H29NO4.K/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15;/h10-13,17,21H,2-9,14H2,1H3,(H,20,22)(H,23,24);/q;+1/p-1/t17-;/m0./s1.
What are the key properties of potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate?
potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 373.53 g/mol, XLogP of -0.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 71587774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).