potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate

C16H28KNO5 — CID 87121449

IUPACpotassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CC(=O)[O-].[K+]
InChIInChI=1S/C16H29NO5.K/c1-2-3-4-5-6-7-8-9-10-11-15(20)22-16(21)13(17)12-14(18)19;/h13H,2-12,17H2,1H3,(H,18,19);/q;+1/p-1/t13-;/m0./s1
InChIKeyXLDLBWSSPSJDIA-ZOWNYOTGSA-M
MW353.50 g/mol
LogP-1.55
Rot. Bonds13

About potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate

potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate (PubChem CID 87121449) has the molecular formula C16H28KNO5 and a molecular weight of 353.50 g/mol. Its IUPAC name is potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate.

Molecular Properties

Compound Namepotassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate
PubChem CID87121449
Molecular FormulaC16H28KNO5
Molecular Weight353.50 g/mol
Exact Mass353.16
IUPAC Namepotassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CC(=O)[O-].[K+]
InChIInChI=1S/C16H29NO5.K/c1-2-3-4-5-6-7-8-9-10-11-15(20)22-16(21)13(17)12-14(18)19;/h13H,2-12,17H2,1H3,(H,18,19);/q;+1/p-1/t13-;/m0./s1
InChIKeyXLDLBWSSPSJDIA-ZOWNYOTGSA-M
XLogP-1.55
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate
CID 155047801
potassium (4R)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 90103272
dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)
CID 142746686
[(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate
CID 56994966
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 176590264

Frequently Asked Questions

What is the IUPAC name of potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate?
The IUPAC name of potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate (CID 87121449) is potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate.
What is the SMILES notation for potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate?
The canonical SMILES for potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate is CCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CC(=O)[O-].[K+].
What is the InChIKey of potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate?
The InChIKey is XLDLBWSSPSJDIA-ZOWNYOTGSA-M. The full InChI is InChI=1S/C16H29NO5.K/c1-2-3-4-5-6-7-8-9-10-11-15(20)22-16(21)13(17)12-14(18)19;/h13H,2-12,17H2,1H3,(H,18,19);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate?
potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate has a molecular weight of 353.50 g/mol, XLogP of -1.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate is sourced from PubChem (CID 87121449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).