[4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid

C18H33F2N2O8PS — CID 123650407

IUPAC[4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid
SMILESCCC(C)CC(=O)OC(COC(C)=O)CSCC(N)C(=O)NCCCC(F)(F)P(=O)(O)O
InChIInChI=1S/C18H33F2N2O8PS/c1-4-12(2)8-16(24)30-14(9-29-13(3)23)10-32-11-15(21)17(25)22-7-5-6-18(19,20)31(26,27)28/h12,14-15H,4-11,21H2,1-3H3,(H,22,25)(H2,26,27,28)
InChIKeyMKMGCOSWQHONBL-UHFFFAOYSA-N
MW506.51 g/mol
LogP1.62
Rot. Bonds16

About [4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid

[4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid (PubChem CID 123650407) has the molecular formula C18H33F2N2O8PS and a molecular weight of 506.51 g/mol. Its IUPAC name is [4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid
PubChem CID123650407
Molecular FormulaC18H33F2N2O8PS
Molecular Weight506.51 g/mol
Exact Mass506.17
IUPAC Name[4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid
SMILESCCC(C)CC(=O)OC(COC(C)=O)CSCC(N)C(=O)NCCCC(F)(F)P(=O)(O)O
InChIInChI=1S/C18H33F2N2O8PS/c1-4-12(2)8-16(24)30-14(9-29-13(3)23)10-32-11-15(21)17(25)22-7-5-6-18(19,20)31(26,27)28/h12,14-15H,4-11,21H2,1-3H3,(H,22,25)(H2,26,27,28)
InChIKeyMKMGCOSWQHONBL-UHFFFAOYSA-N
XLogP1.62
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 51.62
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'}

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Related Compounds

[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 123581187
3-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]propylphosphonic acid
CID 88591235
[(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
2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-diacetyloxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 88591237
[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)-3-[(2S)-2-amino-3-(6-aminohexylamino)-3-oxopropyl]sulfanyl-2-dodecanoyloxypropyl] dodecanoate
CID 171353345
[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-oxobutyl]sulfanylpropyl] acetate
CID 163907532
3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid
CID 77410480
2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
CID 121440366
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
CID 174184622

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid?
The IUPAC name of [4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid (CID 123650407) is [4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid.
What is the SMILES notation for [4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid?
The canonical SMILES for [4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid is CCC(C)CC(=O)OC(COC(C)=O)CSCC(N)C(=O)NCCCC(F)(F)P(=O)(O)O.
What is the InChIKey of [4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid?
The InChIKey is MKMGCOSWQHONBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F2N2O8PS/c1-4-12(2)8-16(24)30-14(9-29-13(3)23)10-32-11-15(21)17(25)22-7-5-6-18(19,20)31(26,27)28/h12,14-15H,4-11,21H2,1-3H3,(H,22,25)(H2,26,27,28).
What are the key properties of [4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid?
[4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid has a molecular weight of 506.51 g/mol, XLogP of 1.62, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[3-acetyloxy-2-(3-methylpentanoyloxy)propyl]sulfanyl-2-aminopropanoyl]amino]-1,1-difluorobutyl]phosphonic acid is sourced from PubChem (CID 123650407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).