[(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid

C6H18N2O6P2S2 — CID 92529339

IUPAC[(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid
SMILESN[C@H](CCSSCC[C@H](N)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H18N2O6P2S2/c7-5(15(9,10)11)1-3-17-18-4-2-6(8)16(12,13)14/h5-6H,1-4,7-8H2,(H2,9,10,11)(H2,12,13,14)/t5-,6+
InChIKeyXQQQJQJIMDCXSC-OLQVQODUSA-N
MW340.30 g/mol
LogP0.07
Rot. Bonds9

About [(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid

[(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid (PubChem CID 92529339) has the molecular formula C6H18N2O6P2S2 and a molecular weight of 340.30 g/mol. Its IUPAC name is [(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid.

Molecular Properties

Compound Name[(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid
PubChem CID92529339
Molecular FormulaC6H18N2O6P2S2
Molecular Weight340.30 g/mol
Exact Mass340.01
IUPAC Name[(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid
SMILESN[C@H](CCSSCC[C@H](N)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H18N2O6P2S2/c7-5(15(9,10)11)1-3-17-18-4-2-6(8)16(12,13)14/h5-6H,1-4,7-8H2,(H2,9,10,11)(H2,12,13,14)/t5-,6+
InChIKeyXQQQJQJIMDCXSC-OLQVQODUSA-N
XLogP0.07
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.30
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-Amino-3-[(3-amino-3-phosphono-propyl)disulfanyl]propyl]phosphonic acid
CID 338114
[1-Amino-3-[(3-amino-4-phosphonobutyl)disulfanyl]propyl]phosphonic acid
CID 178342261
2-(2-Aminoethyldisulfanyl)ethanamine;phosphoric acid
CID 19981232
[2-[2-(2-Aminoethyldisulfanyl)ethylamino]-1-phosphonoethyl]phosphonic acid
CID 58776169
[1-Amino-2-[[aminomethylidene(dihydroxy)-lambda5-phosphanyl]methyldisulfanyl]ethyl]-hydroxy-oxophosphanium
CID 23415486
[(1S)-1-amino-3-[[(3S)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid
CID 92147747
[(1R)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid
CID 92147748

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid?
The IUPAC name of [(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid (CID 92529339) is [(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid.
What is the SMILES notation for [(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid?
The canonical SMILES for [(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid is N[C@H](CCSSCC[C@H](N)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid?
The InChIKey is XQQQJQJIMDCXSC-OLQVQODUSA-N. The full InChI is InChI=1S/C6H18N2O6P2S2/c7-5(15(9,10)11)1-3-17-18-4-2-6(8)16(12,13)14/h5-6H,1-4,7-8H2,(H2,9,10,11)(H2,12,13,14)/t5-,6+.
What are the key properties of [(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid?
[(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid has a molecular weight of 340.30 g/mol, XLogP of 0.07, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-amino-3-[[(3R)-3-amino-3-phosphonopropyl]disulfanyl]propyl]phosphonic acid is sourced from PubChem (CID 92529339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).