[[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid

C9H21N4O5PS2 — CID 90733726

IUPAC[[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid
SMILESNC(=O)C(N)CCSSCC[C@H](NCP(=O)(O)O)C(N)=O
InChIInChI=1S/C9H21N4O5PS2/c10-6(8(11)14)1-3-20-21-4-2-7(9(12)15)13-5-19(16,17)18/h6-7,13H,1-5,10H2,(H2,11,14)(H2,12,15)(H2,16,17,18)/t6?,7-/m0/s1
InChIKeyPQGUZGRMXYESGN-MLWJPKLSSA-N
MW360.40 g/mol
LogP-1.46
Rot. Bonds12

About [[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid

[[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid (PubChem CID 90733726) has the molecular formula C9H21N4O5PS2 and a molecular weight of 360.40 g/mol. Its IUPAC name is [[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid
PubChem CID90733726
Molecular FormulaC9H21N4O5PS2
Molecular Weight360.40 g/mol
Exact Mass360.07
IUPAC Name[[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid
SMILESNC(=O)C(N)CCSSCC[C@H](NCP(=O)(O)O)C(N)=O
InChIInChI=1S/C9H21N4O5PS2/c10-6(8(11)14)1-3-20-21-4-2-7(9(12)15)13-5-19(16,17)18/h6-7,13H,1-5,10H2,(H2,11,14)(H2,12,15)(H2,16,17,18)/t6?,7-/m0/s1
InChIKeyPQGUZGRMXYESGN-MLWJPKLSSA-N
XLogP-1.46
TPSA181.76 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.40
LogP ≤ 5-1.46
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 [[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid?
The IUPAC name of [[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid (CID 90733726) is [[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid.
What is the SMILES notation for [[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid?
The canonical SMILES for [[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid is NC(=O)C(N)CCSSCC[C@H](NCP(=O)(O)O)C(N)=O.
What is the InChIKey of [[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid?
The InChIKey is PQGUZGRMXYESGN-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H21N4O5PS2/c10-6(8(11)14)1-3-20-21-4-2-7(9(12)15)13-5-19(16,17)18/h6-7,13H,1-5,10H2,(H2,11,14)(H2,12,15)(H2,16,17,18)/t6?,7-/m0/s1.
What are the key properties of [[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid?
[[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid has a molecular weight of 360.40 g/mol, XLogP of -1.46, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-1-amino-4-[(3,4-diamino-4-oxobutyl)disulfanyl]-1-oxobutan-2-yl]amino]methylphosphonic acid is sourced from PubChem (CID 90733726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).