[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate

C14H27N3O5S — CID 89434927

IUPAC[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCCN)OC(C)=O
InChIInChI=1S/C14H27N3O5S/c1-10(18)21-7-12(22-11(2)19)8-23-9-13(16)14(20)17-6-4-3-5-15/h12-13H,3-9,15-16H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyRBLLRXRCUYSVKA-OLZOCXBDSA-N
MW349.45 g/mol
LogP-0.60
Rot. Bonds12

About [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate (PubChem CID 89434927) has the molecular formula C14H27N3O5S and a molecular weight of 349.45 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate
PubChem CID89434927
Molecular FormulaC14H27N3O5S
Molecular Weight349.45 g/mol
Exact Mass349.17
IUPAC Name[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCCN)OC(C)=O
InChIInChI=1S/C14H27N3O5S/c1-10(18)21-7-12(22-11(2)19)8-23-9-13(16)14(20)17-6-4-3-5-15/h12-13H,3-9,15-16H2,1-2H3,(H,17,20)/t12-,13+/m1/s1
InChIKeyRBLLRXRCUYSVKA-OLZOCXBDSA-N
XLogP-0.60
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate (CID 89434927) is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate is CC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCCN)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The InChIKey is RBLLRXRCUYSVKA-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H27N3O5S/c1-10(18)21-7-12(22-11(2)19)8-23-9-13(16)14(20)17-6-4-3-5-15/h12-13H,3-9,15-16H2,1-2H3,(H,17,20)/t12-,13+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate?
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate has a molecular weight of 349.45 g/mol, XLogP of -0.60, 12 rotatable bonds, 3 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-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate is sourced from PubChem (CID 89434927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).