[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid

C7H17N4O5PS2 — CID 46931398

IUPAC[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid
SMILESNC(=O)C(N)CSSC[C@H](NCP(=O)(O)O)C(N)=O
InChIInChI=1S/C7H17N4O5PS2/c8-4(6(9)12)1-18-19-2-5(7(10)13)11-3-17(14,15)16/h4-5,11H,1-3,8H2,(H2,9,12)(H2,10,13)(H2,14,15,16)/t4?,5-/m0/s1
InChIKeyLTLAQMMKJQDWAB-AKGZTFGVSA-N
MW332.34 g/mol
LogP-2.24
Rot. Bonds10

About [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid

[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid (PubChem CID 46931398) has the molecular formula C7H17N4O5PS2 and a molecular weight of 332.34 g/mol. Its IUPAC name is [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid
PubChem CID46931398
Molecular FormulaC7H17N4O5PS2
Molecular Weight332.34 g/mol
Exact Mass332.04
IUPAC Name[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid
SMILESNC(=O)C(N)CSSC[C@H](NCP(=O)(O)O)C(N)=O
InChIInChI=1S/C7H17N4O5PS2/c8-4(6(9)12)1-18-19-2-5(7(10)13)11-3-17(14,15)16/h4-5,11H,1-3,8H2,(H2,9,12)(H2,10,13)(H2,14,15,16)/t4?,5-/m0/s1
InChIKeyLTLAQMMKJQDWAB-AKGZTFGVSA-N
XLogP-2.24
TPSA181.76 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.34
LogP ≤ 5-2.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid?
The IUPAC name of [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid (CID 46931398) is [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid.
What is the SMILES notation for [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid?
The canonical SMILES for [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid is NC(=O)C(N)CSSC[C@H](NCP(=O)(O)O)C(N)=O.
What is the InChIKey of [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid?
The InChIKey is LTLAQMMKJQDWAB-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H17N4O5PS2/c8-4(6(9)12)1-18-19-2-5(7(10)13)11-3-17(14,15)16/h4-5,11H,1-3,8H2,(H2,9,12)(H2,10,13)(H2,14,15,16)/t4?,5-/m0/s1.
What are the key properties of [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid?
[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid has a molecular weight of 332.34 g/mol, XLogP of -2.24, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid is sourced from PubChem (CID 46931398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).