(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid

C30H57NO6S — CID 87170388

IUPAC(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H57NO6S/c1-3-5-7-9-11-13-15-17-19-21-28(32)36-23-26(24-38-25-27(31)30(34)35)37-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25,31H2,1-2H3,(H,34,35)/t26?,27-/m0/s1
InChIKeyWAJYZVIIDPLPNY-GEVKEYJPSA-N
MW559.85 g/mol
LogP7.43
Rot. Bonds28

About (2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid

(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid (PubChem CID 87170388) has the molecular formula C30H57NO6S and a molecular weight of 559.85 g/mol. Its IUPAC name is (2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
PubChem CID87170388
Molecular FormulaC30H57NO6S
Molecular Weight559.85 g/mol
Exact Mass559.39
IUPAC Name(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
SMILESCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H57NO6S/c1-3-5-7-9-11-13-15-17-19-21-28(32)36-23-26(24-38-25-27(31)30(34)35)37-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25,31H2,1-2H3,(H,34,35)/t26?,27-/m0/s1
InChIKeyWAJYZVIIDPLPNY-GEVKEYJPSA-N
XLogP7.43
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.85
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
[(2R)-3-[(2R)-2-amino-3-hexadecoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 88656246
[3-(2-aminopropylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 149305108
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
[3-[(2R)-2-amino-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 87724737
[(2S)-3-(2-aminoethylsulfanyl)-2-hexadecanoyloxypropyl] hexadecanoate
CID 46206793
[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
2-acetamido-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoic acid
CID 175343554
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
2-heptadecanoyloxybutyl heptadecanoate
CID 59907199

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid (CID 87170388) is (2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid is CCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of (2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid?
The InChIKey is WAJYZVIIDPLPNY-GEVKEYJPSA-N. The full InChI is InChI=1S/C30H57NO6S/c1-3-5-7-9-11-13-15-17-19-21-28(32)36-23-26(24-38-25-27(31)30(34)35)37-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25,31H2,1-2H3,(H,34,35)/t26?,27-/m0/s1.
What are the key properties of (2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid?
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid has a molecular weight of 559.85 g/mol, XLogP of 7.43, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid is sourced from PubChem (CID 87170388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).