3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C42H79N3O12S — CID 171353758

IUPAC3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCCC(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C42H79N3O12S/c1-3-5-7-9-11-13-15-17-19-21-39(49)56-32-35(57-40(50)22-20-18-16-14-12-10-8-6-4-2)33-58-34-36(43)41(51)45-37(31-46)42(52)44-24-26-54-28-30-55-29-27-53-25-23-38(47)48/h35-37,46H,3-34,43H2,1-2H3,(H,44,52)(H,45,51)(H,47,48)/t35-,36-,37+/m1/s1
InChIKeyCXYCONLVFURIDS-RQOYOAKWSA-N
MW850.17 g/mol
LogP5.46
Rot. Bonds43

About 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 171353758) has the molecular formula C42H79N3O12S and a molecular weight of 850.17 g/mol. Its IUPAC name is 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID171353758
Molecular FormulaC42H79N3O12S
Molecular Weight850.17 g/mol
Exact Mass849.54
IUPAC Name3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCCC(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C42H79N3O12S/c1-3-5-7-9-11-13-15-17-19-21-39(49)56-32-35(57-40(50)22-20-18-16-14-12-10-8-6-4-2)33-58-34-36(43)41(51)45-37(31-46)42(52)44-24-26-54-28-30-55-29-27-53-25-23-38(47)48/h35-37,46H,3-34,43H2,1-2H3,(H,44,52)(H,45,51)(H,47,48)/t35-,36-,37+/m1/s1
InChIKeyCXYCONLVFURIDS-RQOYOAKWSA-N
XLogP5.46
TPSA222.04 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds43
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.17
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 53476551
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
[3-[2-amino-3-[[1-[[6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 161207710
(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 46202893
2-[2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-didodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-didodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2-(dodecanoylamino)-3-dodecoxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 160523406
[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-propanoyloxypropan-2-yl] hexadecanoate
CID 167696395
[(2R)-3-[(2R)-2-amino-3-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-amino-2-oxoethyl)amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanyl-2-[(2S)-2-methylhexadecanoyl]oxypropyl] (2S)-2-methylhexadecanoate
CID 177280251
[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate
CID 167535811
[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-(6-amino-3,6-dioxohexoxy)ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-3-(tetradecylcarbamoyloxy)propan-2-yl] hexadecanoate
CID 167699067
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-[(2R)-3-hexadecanoyloxy-2-hexanoyloxypropyl]sulfanylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10056377
[(2R)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 46204504
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 171353758) is 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCCC(=O)O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is CXYCONLVFURIDS-RQOYOAKWSA-N. The full InChI is InChI=1S/C42H79N3O12S/c1-3-5-7-9-11-13-15-17-19-21-39(49)56-32-35(57-40(50)22-20-18-16-14-12-10-8-6-4-2)33-58-34-36(43)41(51)45-37(31-46)42(52)44-24-26-54-28-30-55-29-27-53-25-23-38(47)48/h35-37,46H,3-34,43H2,1-2H3,(H,44,52)(H,45,51)(H,47,48)/t35-,36-,37+/m1/s1.
What are the key properties of 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 850.17 g/mol, XLogP of 5.46, 43 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[(2S)-2-[[(2S)-2-amino-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 171353758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).