3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid

C13H25N2O8PS — CID 88591235

IUPAC3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCP(=O)(O)O)OC(C)=O
InChIInChI=1S/C13H25N2O8PS/c1-9(16)22-6-11(23-10(2)17)7-25-8-12(14)13(18)15-4-3-5-24(19,20)21/h11-12H,3-8,14H2,1-2H3,(H,15,18)(H2,19,20,21)/t11-,12+/m1/s1
InChIKeyYQATVVUKFOCHAK-NEPJUHHUSA-N
MW400.39 g/mol
LogP-0.77
Rot. Bonds12

About 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid

3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid (PubChem CID 88591235) has the molecular formula C13H25N2O8PS and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid
PubChem CID88591235
Molecular FormulaC13H25N2O8PS
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid
SMILESCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCP(=O)(O)O)OC(C)=O
InChIInChI=1S/C13H25N2O8PS/c1-9(16)22-6-11(23-10(2)17)7-25-8-12(14)13(18)15-4-3-5-24(19,20)21/h11-12H,3-8,14H2,1-2H3,(H,15,18)(H2,19,20,21)/t11-,12+/m1/s1
InChIKeyYQATVVUKFOCHAK-NEPJUHHUSA-N
XLogP-0.77
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 88591237
[(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-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid
CID 77410480
[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 123581187
2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 121440366
[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-oxobutyl]sulfanylpropyl] acetate
CID 163907532
[4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid
CID 123650407
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-(1-methoxybutan-2-ylamino)-3-oxopropyl]sulfanylpropyl] acetate
CID 89435091
2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
CID 89434926

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid?
The IUPAC name of 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid (CID 88591235) is 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid.
What is the SMILES notation for 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid?
The canonical SMILES for 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid is CC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCCP(=O)(O)O)OC(C)=O.
What is the InChIKey of 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid?
The InChIKey is YQATVVUKFOCHAK-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H25N2O8PS/c1-9(16)22-6-11(23-10(2)17)7-25-8-12(14)13(18)15-4-3-5-24(19,20)21/h11-12H,3-8,14H2,1-2H3,(H,15,18)(H2,19,20,21)/t11-,12+/m1/s1.
What are the key properties of 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid?
3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid has a molecular weight of 400.39 g/mol, XLogP of -0.77, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid is sourced from PubChem (CID 88591235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).