dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate

C27H53NO4 — CID 10411716

IUPACdodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H53NO4/c1-3-5-7-9-11-13-15-17-19-21-23-32-27(31)25(24-29)28-26(30)22-20-18-16-14-12-10-8-6-4-2/h25,29H,3-24H2,1-2H3,(H,28,30)/t25-/m0/s1
InChIKeyZLMHEVGSKRMZLE-VWLOTQADSA-N
MW455.72 g/mol
LogP6.85
Rot. Bonds24

About dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate

dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate (PubChem CID 10411716) has the molecular formula C27H53NO4 and a molecular weight of 455.72 g/mol. Its IUPAC name is dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namedodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate
PubChem CID10411716
Molecular FormulaC27H53NO4
Molecular Weight455.72 g/mol
Exact Mass455.40
IUPAC Namedodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CO)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C27H53NO4/c1-3-5-7-9-11-13-15-17-19-21-23-32-27(31)25(24-29)28-26(30)22-20-18-16-14-12-10-8-6-4-2/h25,29H,3-24H2,1-2H3,(H,28,30)/t25-/m0/s1
InChIKeyZLMHEVGSKRMZLE-VWLOTQADSA-N
XLogP6.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.72
LogP ≤ 56.85
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 dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate?
The IUPAC name of dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate (CID 10411716) is dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate.
What is the SMILES notation for dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate?
The canonical SMILES for dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate is CCCCCCCCCCCCOC(=O)[C@H](CO)NC(=O)CCCCCCCCCCC.
What is the InChIKey of dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate?
The InChIKey is ZLMHEVGSKRMZLE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H53NO4/c1-3-5-7-9-11-13-15-17-19-21-23-32-27(31)25(24-29)28-26(30)22-20-18-16-14-12-10-8-6-4-2/h25,29H,3-24H2,1-2H3,(H,28,30)/t25-/m0/s1.
What are the key properties of dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate?
dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate has a molecular weight of 455.72 g/mol, XLogP of 6.85, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2S)-2-(dodecanoylamino)-3-hydroxypropanoate is sourced from PubChem (CID 10411716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).