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

C8H20N4O8P2S2 — CID 91087658

IUPAC[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESNC(=O)C(N)CSSC[C@@H](C(N)=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N4O8P2S2/c9-5(7(10)13)1-23-24-2-6(8(11)14)12(3-21(15,16)17)4-22(18,19)20/h5-6H,1-4,9H2,(H2,10,13)(H2,11,14)(H2,15,16,17)(H2,18,19,20)/t5?,6-/m0/s1
InChIKeyDCTPFEZHLMDVBO-GDVGLLTNSA-N
MW426.35 g/mol
LogP-2.39
Rot. Bonds12

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

[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 91087658) has the molecular formula C8H20N4O8P2S2 and a molecular weight of 426.35 g/mol. Its IUPAC name is [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID91087658
Molecular FormulaC8H20N4O8P2S2
Molecular Weight426.35 g/mol
Exact Mass426.02
IUPAC Name[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid
SMILESNC(=O)C(N)CSSC[C@@H](C(N)=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N4O8P2S2/c9-5(7(10)13)1-23-24-2-6(8(11)14)12(3-21(15,16)17)4-22(18,19)20/h5-6H,1-4,9H2,(H2,10,13)(H2,11,14)(H2,15,16,17)(H2,18,19,20)/t5?,6-/m0/s1
InChIKeyDCTPFEZHLMDVBO-GDVGLLTNSA-N
XLogP-2.39
TPSA230.50 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]amino]methylphosphonic acid
CID 46931398
[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid
CID 46932694
[(1-Amino-1-oxo-3-sulfanylpropan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid
CID 75242228
[[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]amino]methylphosphonic acid
CID 87479463
(HO)2P(O)CH2-Pen-NH2.(HO)2P(O)CH2-Cys-NMe2
CID 87480079
[[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 87480453
2-Amino-3-[[3-amino-2-[bis(phosphonomethyl)amino]-3-oxopropyl]disulfanyl]propanoic acid
CID 87480689
[[(2R)-2-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]propanoyl]-(phosphonomethyl)amino]methylphosphonic acid
CID 87480694
[[(2S)-2-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]butanoyl]amino]methylphosphonic acid
CID 87480702
[[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid
CID 90733726
H-DL-Hcy(1)-NH2.N(CH2PO3H2)2Hcy(1)-NH2
CID 90738407
2-amino-3-[[(2R)-3-amino-2-(diethoxyphosphorylmethylamino)-3-oxopropyl]disulfanyl]propanamide
CID 91128480

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid (CID 91087658) is [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid is NC(=O)C(N)CSSC[C@@H](C(N)=O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is DCTPFEZHLMDVBO-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H20N4O8P2S2/c9-5(7(10)13)1-23-24-2-6(8(11)14)12(3-21(15,16)17)4-22(18,19)20/h5-6H,1-4,9H2,(H2,10,13)(H2,11,14)(H2,15,16,17)(H2,18,19,20)/t5?,6-/m0/s1.
What are the key properties of [[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid?
[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 426.35 g/mol, XLogP of -2.39, 12 rotatable bonds, 7 hydrogen bond donors, and 8 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]-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 91087658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).