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

C19H34N2O10S — CID 89435153

IUPAC3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCC(=O)O)OC(C)=O
InChIInChI=1S/C19H34N2O10S/c1-14(22)30-11-16(31-15(2)23)12-32-13-17(20)19(26)21-4-6-28-8-10-29-9-7-27-5-3-18(24)25/h16-17H,3-13,20H2,1-2H3,(H,21,26)(H,24,25)/t16-,17+/m1/s1
InChIKeyLVJIVDVRAOPMJI-SJORKVTESA-N
MW482.55 g/mol
LogP-0.82
Rot. Bonds20

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

3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 89435153) has the molecular formula C19H34N2O10S and a molecular weight of 482.55 g/mol. Its IUPAC name is 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID89435153
Molecular FormulaC19H34N2O10S
Molecular Weight482.55 g/mol
Exact Mass482.19
IUPAC Name3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCC(=O)O)OC(C)=O
InChIInChI=1S/C19H34N2O10S/c1-14(22)30-11-16(31-15(2)23)12-32-13-17(20)19(26)21-4-6-28-8-10-29-9-7-27-5-3-18(24)25/h16-17H,3-13,20H2,1-2H3,(H,21,26)(H,24,25)/t16-,17+/m1/s1
InChIKeyLVJIVDVRAOPMJI-SJORKVTESA-N
XLogP-0.82
TPSA172.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 89435153) is 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCC(=O)O)OC(C)=O.
What is the InChIKey of 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is LVJIVDVRAOPMJI-SJORKVTESA-N. The full InChI is InChI=1S/C19H34N2O10S/c1-14(22)30-11-16(31-15(2)23)12-32-13-17(20)19(26)21-4-6-28-8-10-29-9-7-27-5-3-18(24)25/h16-17H,3-13,20H2,1-2H3,(H,21,26)(H,24,25)/t16-,17+/m1/s1.
What are the key properties of 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 482.55 g/mol, XLogP of -0.82, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 89435153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).