[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate

C15H28N2O6S — CID 89435091

IUPAC[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate
SMILESCCC(COC)NC(=O)[C@@H](N)CSC[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C15H28N2O6S/c1-5-12(6-21-4)17-15(20)14(16)9-24-8-13(23-11(3)19)7-22-10(2)18/h12-14H,5-9,16H2,1-4H3,(H,17,20)/t12?,13-,14+/m1/s1
InChIKeyJLFBHRNEKGBCFR-IUZLNWEFSA-N
MW364.46 g/mol
LogP0.08
Rot. Bonds12

About [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate (PubChem CID 89435091) has the molecular formula C15H28N2O6S and a molecular weight of 364.46 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate
PubChem CID89435091
Molecular FormulaC15H28N2O6S
Molecular Weight364.46 g/mol
Exact Mass364.17
IUPAC Name[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate
SMILESCCC(COC)NC(=O)[C@@H](N)CSC[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C15H28N2O6S/c1-5-12(6-21-4)17-15(20)14(16)9-24-8-13(23-11(3)19)7-22-10(2)18/h12-14H,5-9,16H2,1-4H3,(H,17,20)/t12?,13-,14+/m1/s1
InChIKeyJLFBHRNEKGBCFR-IUZLNWEFSA-N
XLogP0.08
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[1-acetyloxy-3-[2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropan-2-yl] pent-4-enoate
CID 123584212
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-oxobutyl]sulfanylpropyl] acetate
CID 163907532
[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-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89434927
[(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-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89435143
3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid
CID 88591235
2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 88591237
(2R)-2-amino-N-(1-methoxybutan-2-yl)-3-methylbutanamide
CID 79012417
(2R)-2-amino-N-(1-hydroxy-3-methoxypropan-2-yl)butanamide
CID 106188743
(2S)-2-amino-N-(1-methoxypentan-2-yl)butanamide
CID 79023147
N-[(2R)-1-methoxybutan-2-yl]acetamide
CID 118873564

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate (CID 89435091) is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate is CCC(COC)NC(=O)[C@@H](N)CSC[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The InChIKey is JLFBHRNEKGBCFR-IUZLNWEFSA-N. The full InChI is InChI=1S/C15H28N2O6S/c1-5-12(6-21-4)17-15(20)14(16)9-24-8-13(23-11(3)19)7-22-10(2)18/h12-14H,5-9,16H2,1-4H3,(H,17,20)/t12?,13-,14+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate?
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate has a molecular weight of 364.46 g/mol, XLogP of 0.08, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate is sourced from PubChem (CID 89435091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).