[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate

C15H29N3O5S — CID 89435143

IUPAC[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCCCN)OC(C)=O
InChIInChI=1S/C15H29N3O5S/c1-11(19)22-8-13(23-12(2)20)9-24-10-14(17)15(21)18-7-5-3-4-6-16/h13-14H,3-10,16-17H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyHOGDSHZLWNAXJL-KGLIPLIRSA-N
MW363.48 g/mol
LogP-0.21
Rot. Bonds13

About [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate (PubChem CID 89435143) has the molecular formula C15H29N3O5S and a molecular weight of 363.48 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate
PubChem CID89435143
Molecular FormulaC15H29N3O5S
Molecular Weight363.48 g/mol
Exact Mass363.18
IUPAC Name[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCCCN)OC(C)=O
InChIInChI=1S/C15H29N3O5S/c1-11(19)22-8-13(23-12(2)20)9-24-10-14(17)15(21)18-7-5-3-4-6-16/h13-14H,3-10,16-17H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyHOGDSHZLWNAXJL-KGLIPLIRSA-N
XLogP-0.21
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate with MolForge

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Related Compounds

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(4-aminobutylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89434927
3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid
CID 88591235
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
CID 89435155
[(2R)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
[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-oxobutyl]sulfanylpropyl] acetate
CID 163907532
2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 88591237
[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 123581187
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89435091
3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid
CID 77410480
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate (CID 89435143) is [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate is CC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCCCN)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate?
The InChIKey is HOGDSHZLWNAXJL-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H29N3O5S/c1-11(19)22-8-13(23-12(2)20)9-24-10-14(17)15(21)18-7-5-3-4-6-16/h13-14H,3-10,16-17H2,1-2H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate?
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate has a molecular weight of 363.48 g/mol, XLogP of -0.21, 13 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-(5-aminopentylamino)-3-oxopropyl]sulfanylpropyl] acetate is sourced from PubChem (CID 89435143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).