(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

C31H60N4O14S — CID 56850131

IUPAC(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCCOCCOCCOCCCNCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CNCCCOCCOCCOCC
InChIInChI=1S/C31H60N4O14S/c1-3-42-11-13-46-17-15-44-9-5-7-33-19-28(37)48-22-25(23-50-24-26(32)30(39)35-27(21-36)31(40)41)49-29(38)20-34-8-6-10-45-16-18-47-14-12-43-4-2/h25-27,33-34,36H,3-24,32H2,1-2H3,(H,35,39)(H,40,41)/t25-,26+,27+/m1/s1
InChIKeyOOPZRAWFTCGPMQ-PVHODMMVSA-N
MW744.90 g/mol
LogP-1.84
Rot. Bonds37

About (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 56850131) has the molecular formula C31H60N4O14S and a molecular weight of 744.90 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID56850131
Molecular FormulaC31H60N4O14S
Molecular Weight744.90 g/mol
Exact Mass744.38
IUPAC Name(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCCOCCOCCOCCCNCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CNCCCOCCOCCOCC
InChIInChI=1S/C31H60N4O14S/c1-3-42-11-13-46-17-15-44-9-5-7-33-19-28(37)48-22-25(23-50-24-26(32)30(39)35-27(21-36)31(40)41)49-29(38)20-34-8-6-10-45-16-18-47-14-12-43-4-2/h25-27,33-34,36H,3-24,32H2,1-2H3,(H,35,39)(H,40,41)/t25-,26+,27+/m1/s1
InChIKeyOOPZRAWFTCGPMQ-PVHODMMVSA-N
XLogP-1.84
TPSA244.69 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.90
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid (CID 56850131) is (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is CCOCCOCCOCCCNCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O)OC(=O)CNCCCOCCOCCOCC.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is OOPZRAWFTCGPMQ-PVHODMMVSA-N. The full InChI is InChI=1S/C31H60N4O14S/c1-3-42-11-13-46-17-15-44-9-5-7-33-19-28(37)48-22-25(23-50-24-26(32)30(39)35-27(21-36)31(40)41)49-29(38)20-34-8-6-10-45-16-18-47-14-12-43-4-2/h25-27,33-34,36H,3-24,32H2,1-2H3,(H,35,39)(H,40,41)/t25-,26+,27+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 744.90 g/mol, XLogP of -1.84, 37 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-bis[[2-[3-[2-(2-ethoxyethoxy)ethoxy]propylamino]acetyl]oxy]propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 56850131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).