[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate

C22H34N2O8S — CID 89435123

IUPAC[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCc1ccc(OCCOCCO)cc1)OC(C)=O
InChIInChI=1S/C22H34N2O8S/c1-16(26)31-13-20(32-17(2)27)14-33-15-21(23)22(28)24-8-7-18-3-5-19(6-4-18)30-12-11-29-10-9-25/h3-6,20-21,25H,7-15,23H2,1-2H3,(H,24,28)/t20-,21+/m1/s1
InChIKeyHFZIITZLAMYDNB-RTWAWAEBSA-N
MW486.59 g/mol
LogP0.29
Rot. Bonds17

About [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate (PubChem CID 89435123) has the molecular formula C22H34N2O8S and a molecular weight of 486.59 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
PubChem CID89435123
Molecular FormulaC22H34N2O8S
Molecular Weight486.59 g/mol
Exact Mass486.20
IUPAC Name[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCc1ccc(OCCOCCO)cc1)OC(C)=O
InChIInChI=1S/C22H34N2O8S/c1-16(26)31-13-20(32-17(2)27)14-33-15-21(23)22(28)24-8-7-18-3-5-19(6-4-18)30-12-11-29-10-9-25/h3-6,20-21,25H,7-15,23H2,1-2H3,(H,24,28)/t20-,21+/m1/s1
InChIKeyHFZIITZLAMYDNB-RTWAWAEBSA-N
XLogP0.29
TPSA146.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid
CID 77410480
[2-acetyloxy-3-[2-amino-3-oxo-3-[2-(2-propoxyethoxy)ethylamino]propyl]sulfanylpropyl] acetate
CID 123740526
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
CID 89435155
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89434927
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89435143
[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 123581187
3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid
CID 88591235
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-oxobutyl]sulfanylpropyl] acetate
CID 163907532
2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethylcarbamic acid
CID 135240470
(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320730
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-methoxypropanamide
CID 81088412
2-[2-[2-[4-[3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]propyl]phenoxy]ethoxy]ethoxy]ethanol
CID 57157923

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate (CID 89435123) is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate is CC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCc1ccc(OCCOCCO)cc1)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate?
The InChIKey is HFZIITZLAMYDNB-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H34N2O8S/c1-16(26)31-13-20(32-17(2)27)14-33-15-21(23)22(28)24-8-7-18-3-5-19(6-4-18)30-12-11-29-10-9-25/h3-6,20-21,25H,7-15,23H2,1-2H3,(H,24,28)/t20-,21+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate?
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate has a molecular weight of 486.59 g/mol, XLogP of 0.29, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate is sourced from PubChem (CID 89435123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).