3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid

C21H33N2O9PS — CID 77410480

IUPAC3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid
SMILESCC(=O)OCC(CSCC(N)C(=O)NCCc1ccc(OCCCP(=O)(O)O)cc1)OC(C)=O
InChIInChI=1S/C21H33N2O9PS/c1-15(24)31-12-19(32-16(2)25)13-34-14-20(22)21(26)23-9-8-17-4-6-18(7-5-17)30-10-3-11-33(27,28)29/h4-7,19-20H,3,8-14,22H2,1-2H3,(H,23,26)(H2,27,28,29)
InChIKeyQLJGJRVAKPTXMV-UHFFFAOYSA-N
MW520.54 g/mol
LogP0.85
Rot. Bonds16

About 3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid

3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid (PubChem CID 77410480) has the molecular formula C21H33N2O9PS and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid.

Molecular Properties

Compound Name3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid
PubChem CID77410480
Molecular FormulaC21H33N2O9PS
Molecular Weight520.54 g/mol
Exact Mass520.16
IUPAC Name3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid
SMILESCC(=O)OCC(CSCC(N)C(=O)NCCc1ccc(OCCCP(=O)(O)O)cc1)OC(C)=O
InChIInChI=1S/C21H33N2O9PS/c1-15(24)31-12-19(32-16(2)25)13-34-14-20(22)21(26)23-9-8-17-4-6-18(7-5-17)30-10-3-11-33(27,28)29/h4-7,19-20H,3,8-14,22H2,1-2H3,(H,23,26)(H2,27,28,29)
InChIKeyQLJGJRVAKPTXMV-UHFFFAOYSA-N
XLogP0.85
TPSA174.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

[(2R)-2-acetyloxy-3-[(2R)-2-amino-3-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethylamino]-3-oxopropyl]sulfanylpropyl] acetate
CID 89435123
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
[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 123581187
[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
(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320730
N-[2-(4-acetamidophenyl)ethyl]-2-amino-3-methoxypropanamide
CID 120989107
2-amino-3-methoxy-N-[[4-(2-methoxyethoxy)phenyl]methyl]propanamide
CID 120985903
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-methoxypropanamide
CID 81088412

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid?
The IUPAC name of 3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid (CID 77410480) is 3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid.
What is the SMILES notation for 3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid?
The canonical SMILES for 3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid is CC(=O)OCC(CSCC(N)C(=O)NCCc1ccc(OCCCP(=O)(O)O)cc1)OC(C)=O.
What is the InChIKey of 3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid?
The InChIKey is QLJGJRVAKPTXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O9PS/c1-15(24)31-12-19(32-16(2)25)13-34-14-20(22)21(26)23-9-8-17-4-6-18(7-5-17)30-10-3-11-33(27,28)29/h4-7,19-20H,3,8-14,22H2,1-2H3,(H,23,26)(H2,27,28,29).
What are the key properties of 3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid?
3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid has a molecular weight of 520.54 g/mol, XLogP of 0.85, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethyl]phenoxy]propylphosphonic acid is sourced from PubChem (CID 77410480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).