2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid

C8H19N3O9P2S2 — CID 87480689

IUPAC2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid
SMILESNC(=O)C(CSSCC(N)C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H19N3O9P2S2/c9-5(8(13)14)1-23-24-2-6(7(10)12)11(3-21(15,16)17)4-22(18,19)20/h5-6H,1-4,9H2,(H2,10,12)(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyNWMJAWZRSHOPCY-UHFFFAOYSA-N
MW427.33 g/mol
LogP-1.79
Rot. Bonds12

About 2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid

2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid (PubChem CID 87480689) has the molecular formula C8H19N3O9P2S2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid
PubChem CID87480689
Molecular FormulaC8H19N3O9P2S2
Molecular Weight427.33 g/mol
Exact Mass427.00
IUPAC Name2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid
SMILESNC(=O)C(CSSCC(N)C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H19N3O9P2S2/c9-5(8(13)14)1-23-24-2-6(7(10)12)11(3-21(15,16)17)4-22(18,19)20/h5-6H,1-4,9H2,(H2,10,12)(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyNWMJAWZRSHOPCY-UHFFFAOYSA-N
XLogP-1.79
TPSA224.71 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 5-1.79
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 2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid (CID 87480689) is 2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid is NC(=O)C(CSSCC(N)C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of 2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid?
The InChIKey is NWMJAWZRSHOPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O9P2S2/c9-5(8(13)14)1-23-24-2-6(7(10)12)11(3-21(15,16)17)4-22(18,19)20/h5-6H,1-4,9H2,(H2,10,12)(H,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid?
2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid has a molecular weight of 427.33 g/mol, XLogP of -1.79, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid is sourced from PubChem (CID 87480689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).