[(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid

C8H20N2O7P2S — CID 75242264

IUPAC[(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid
SMILESCCSCCC(C(N)=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N2O7P2S/c1-2-20-4-3-7(8(9)11)10(5-18(12,13)14)6-19(15,16)17/h7H,2-6H2,1H3,(H2,9,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyGLMHSKAGUJWCNO-UHFFFAOYSA-N
MW350.27 g/mol
LogP-0.44
Rot. Bonds10

About [(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid

[(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 75242264) has the molecular formula C8H20N2O7P2S and a molecular weight of 350.27 g/mol. Its IUPAC name is [(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID75242264
Molecular FormulaC8H20N2O7P2S
Molecular Weight350.27 g/mol
Exact Mass350.05
IUPAC Name[(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid
SMILESCCSCCC(C(N)=O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H20N2O7P2S/c1-2-20-4-3-7(8(9)11)10(5-18(12,13)14)6-19(15,16)17/h7H,2-6H2,1H3,(H2,9,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyGLMHSKAGUJWCNO-UHFFFAOYSA-N
XLogP-0.44
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2S)-1-amino-4-ethylsulfanyl-1-oxobutan-2-yl]amino]methylphosphonic acid
CID 46931399
[[(2R)-1-amino-3-[(2,3-diamino-3-oxopropyl)disulfanyl]-1-oxopropan-2-yl]-(phosphonomethyl)amino]methylphosphonic acid
CID 91087658
(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461790
5-ethylsulfanyl-2-hydroxypentanamide
CID 141016967
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
(2-ethylsulfanyl-1-phosphonoethyl)phosphonic acid
CID 14064014
2-[ethyl(phosphonomethyl)amino]butanoic acid
CID 88684693
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25153759
(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid
CID 87463549
4-ethylsulfanyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 116504420
2-amino-4-ethylsulfanylbutanal
CID 167138270

Frequently Asked Questions

What is the IUPAC name of [(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid (CID 75242264) is [(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid is CCSCCC(C(N)=O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is GLMHSKAGUJWCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O7P2S/c1-2-20-4-3-7(8(9)11)10(5-18(12,13)14)6-19(15,16)17/h7H,2-6H2,1H3,(H2,9,11)(H2,12,13,14)(H2,15,16,17).
What are the key properties of [(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid?
[(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 350.27 g/mol, XLogP of -0.44, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-4-ethylsulfanyl-1-oxobutan-2-yl)-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 75242264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).