(2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid

C39H77NO5S — CID 56622923

IUPAC(2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCCCOCCOCCSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C39H77NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-32-33-45-34-35-46-36-37(39(42)43)40-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,40,41)(H,42,43)/t37-/m0/s1
InChIKeyMQNOFZUISYQEKW-QNGWXLTQSA-N
MW672.11 g/mol
LogP11.28
Rot. Bonds39

About (2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid

(2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid (PubChem CID 56622923) has the molecular formula C39H77NO5S and a molecular weight of 672.11 g/mol. Its IUPAC name is (2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid
PubChem CID56622923
Molecular FormulaC39H77NO5S
Molecular Weight672.11 g/mol
Exact Mass671.55
IUPAC Name(2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCCCCCCOCCOCCSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C39H77NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-32-33-45-34-35-46-36-37(39(42)43)40-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,40,41)(H,42,43)/t37-/m0/s1
InChIKeyMQNOFZUISYQEKW-QNGWXLTQSA-N
XLogP11.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.11
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
CID 22826128
(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826114
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
CID 88721954
(2R)-3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56608202
3-methoxy-2-(octanoylamino)propanoic acid
CID 81077297
(2S)-4-[[(3S)-3-carboxy-3-(octanoylamino)propyl]disulfanyl]-2-(octanoylamino)butanoic acid
CID 87455751
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid (CID 56622923) is (2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid is CCCCCCCCCCCCCCCCOCCOCCSC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid?
The InChIKey is MQNOFZUISYQEKW-QNGWXLTQSA-N. The full InChI is InChI=1S/C39H77NO5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44-32-33-45-34-35-46-36-37(39(42)43)40-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H,40,41)(H,42,43)/t37-/m0/s1.
What are the key properties of (2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid?
(2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid has a molecular weight of 672.11 g/mol, XLogP of 11.28, 39 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hexadecanoylamino)-3-[2-(2-hexadecoxyethoxy)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 56622923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).