[[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid

C8H20N4O8P2S2 — CID 87480694

IUPAC[[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESNC(=O)C(N)CSSC[C@H](N)C(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N4O8P2S2/c9-5(7(11)13)1-23-24-2-6(10)8(14)12(3-21(15,16)17)4-22(18,19)20/h5-6H,1-4,9-10H2,(H2,11,13)(H2,15,16,17)(H2,18,19,20)/t5?,6-/m0/s1
InChIKeyGYCQVBCSJNOGKE-GDVGLLTNSA-N
MW426.35 g/mol
LogP-2.39
Rot. Bonds11

About [[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid

[[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 87480694) has the molecular formula C8H20N4O8P2S2 and a molecular weight of 426.35 g/mol. Its IUPAC name is [[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID87480694
Molecular FormulaC8H20N4O8P2S2
Molecular Weight426.35 g/mol
Exact Mass426.02
IUPAC Name[[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESNC(=O)C(N)CSSC[C@H](N)C(=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N4O8P2S2/c9-5(7(11)13)1-23-24-2-6(10)8(14)12(3-21(15,16)17)4-22(18,19)20/h5-6H,1-4,9-10H2,(H2,11,13)(H2,15,16,17)(H2,18,19,20)/t5?,6-/m0/s1
InChIKeyGYCQVBCSJNOGKE-GDVGLLTNSA-N
XLogP-2.39
TPSA230.50 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 5-2.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid (CID 87480694) is [[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid is NC(=O)C(N)CSSC[C@H](N)C(=O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is GYCQVBCSJNOGKE-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H20N4O8P2S2/c9-5(7(11)13)1-23-24-2-6(10)8(14)12(3-21(15,16)17)4-22(18,19)20/h5-6H,1-4,9-10H2,(H2,11,13)(H2,15,16,17)(H2,18,19,20)/t5?,6-/m0/s1.
What are the key properties of [[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid?
[[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 426.35 g/mol, XLogP of -2.39, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 87480694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).