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

C22H39N3O12S — CID 89435094

IUPAC3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCCC(=O)O)OC(C)=O
InChIInChI=1S/C22H39N3O12S/c1-15(27)36-12-17(37-16(2)28)13-38-14-18(23)21(31)25-19(11-26)22(32)24-4-6-34-8-10-35-9-7-33-5-3-20(29)30/h17-19,26H,3-14,23H2,1-2H3,(H,24,32)(H,25,31)(H,29,30)/t17-,18+,19+/m1/s1
InChIKeyHSOXEDWTWWOFEB-QYZOEREBSA-N
MW569.63 g/mol
LogP-2.34
Rot. Bonds23

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

3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 89435094) has the molecular formula C22H39N3O12S and a molecular weight of 569.63 g/mol. Its IUPAC name is 3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID89435094
Molecular FormulaC22H39N3O12S
Molecular Weight569.63 g/mol
Exact Mass569.23
IUPAC Name3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCCC(=O)O)OC(C)=O
InChIInChI=1S/C22H39N3O12S/c1-15(27)36-12-17(37-16(2)28)13-38-14-18(23)21(31)25-19(11-26)22(32)24-4-6-34-8-10-35-9-7-33-5-3-20(29)30/h17-19,26H,3-14,23H2,1-2H3,(H,24,32)(H,25,31)(H,29,30)/t17-,18+,19+/m1/s1
InChIKeyHSOXEDWTWWOFEB-QYZOEREBSA-N
XLogP-2.34
TPSA222.04 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 5-2.34
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-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 89435094) is 3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCOCCOCCOCCC(=O)O)OC(C)=O.
What is the InChIKey of 3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is HSOXEDWTWWOFEB-QYZOEREBSA-N. The full InChI is InChI=1S/C22H39N3O12S/c1-15(27)36-12-17(37-16(2)28)13-38-14-18(23)21(31)25-19(11-26)22(32)24-4-6-34-8-10-35-9-7-33-5-3-20(29)30/h17-19,26H,3-14,23H2,1-2H3,(H,24,32)(H,25,31)(H,29,30)/t17-,18+,19+/m1/s1.
What are the key properties of 3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 569.63 g/mol, XLogP of -2.34, 23 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-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 89435094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).