[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate

C24H30N2O5S — CID 89435109

IUPAC[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NC(Cc1ccccc1)c1ccccc1)OC(C)=O
InChIInChI=1S/C24H30N2O5S/c1-17(27)30-14-21(31-18(2)28)15-32-16-22(25)24(29)26-23(20-11-7-4-8-12-20)13-19-9-5-3-6-10-19/h3-12,21-23H,13-16,25H2,1-2H3,(H,26,29)/t21-,22+,23?/m1/s1
InChIKeyDIZBPOUHHBRRQW-AXWGZAFASA-N
MW458.58 g/mol
LogP2.64
Rot. Bonds12

About [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate (PubChem CID 89435109) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate
PubChem CID89435109
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Name[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NC(Cc1ccccc1)c1ccccc1)OC(C)=O
InChIInChI=1S/C24H30N2O5S/c1-17(27)30-14-21(31-18(2)28)15-32-16-22(25)24(29)26-23(20-11-7-4-8-12-20)13-19-9-5-3-6-10-19/h3-12,21-23H,13-16,25H2,1-2H3,(H,26,29)/t21-,22+,23?/m1/s1
InChIKeyDIZBPOUHHBRRQW-AXWGZAFASA-N
XLogP2.64
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate (CID 89435109) is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate is CC(=O)OC[C@H](CSC[C@H](N)C(=O)NC(Cc1ccccc1)c1ccccc1)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The InChIKey is DIZBPOUHHBRRQW-AXWGZAFASA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-17(27)30-14-21(31-18(2)28)15-32-16-22(25)24(29)26-23(20-11-7-4-8-12-20)13-19-9-5-3-6-10-19/h3-12,21-23H,13-16,25H2,1-2H3,(H,26,29)/t21-,22+,23?/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate?
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate has a molecular weight of 458.58 g/mol, XLogP of 2.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1,2-diphenylethylamino)-3-oxopropyl]sulfanylpropyl] acetate is sourced from PubChem (CID 89435109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).