[2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid

C9H20N2O7P2S — CID 123556396

IUPAC[2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid
SMILESCP(C)(=O)C(O)(CCCNC(=O)CNC(=O)S)P(=O)(O)O
InChIInChI=1S/C9H20N2O7P2S/c1-19(2,15)9(14,20(16,17)18)4-3-5-10-7(12)6-11-8(13)21/h14H,3-6H2,1-2H3,(H,10,12)(H2,11,13,21)(H2,16,17,18)
InChIKeyOYHKFWWDJTUQRY-UHFFFAOYSA-N
MW362.28 g/mol
LogP-0.03
Rot. Bonds8

About [2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid

[2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid (PubChem CID 123556396) has the molecular formula C9H20N2O7P2S and a molecular weight of 362.28 g/mol. Its IUPAC name is [2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid.

Molecular Properties

Compound Name[2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid
PubChem CID123556396
Molecular FormulaC9H20N2O7P2S
Molecular Weight362.28 g/mol
Exact Mass362.05
IUPAC Name[2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid
SMILESCP(C)(=O)C(O)(CCCNC(=O)CNC(=O)S)P(=O)(O)O
InChIInChI=1S/C9H20N2O7P2S/c1-19(2,15)9(14,20(16,17)18)4-3-5-10-7(12)6-11-8(13)21/h14H,3-6H2,1-2H3,(H,10,12)(H2,11,13,21)(H2,16,17,18)
InChIKeyOYHKFWWDJTUQRY-UHFFFAOYSA-N
XLogP-0.03
TPSA153.03 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-hydrazinylacetyl)amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 24768570
(1-dimethylphosphoryl-1,6-dihydroxy-6,6-diphosphonohexyl)phosphonic acid
CID 146589445
[2-(butylamino)-2-oxoethyl]carbamothioic S-acid
CID 130217522
[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 53248987
bis([1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-[(5-methyl-4-oxohexanoyl)amino]butyl]phosphonic acid);[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-4-(2-methylpropanoylamino)butyl]phosphonic acid;methane
CID 161376609
(2S)-7-[(4-hydroxy-4,4-diphosphonobutyl)amino]-4,7-dioxo-2-propan-2-ylheptanoic acid
CID 161066265
[1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid
CID 174302024
[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388860
[1-hydroxy-4-[4-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]butanoylamino]-1-phosphonobutyl]phosphonic acid;oxygen(2-);rhenium
CID 11983266
[1-hydroxy-4-[hydroxy(methyl)phosphoryl]-1-phosphonobutyl]phosphonic acid
CID 22164393
[1-hydroxy-4-(2-methylpropylamino)-1-phosphonobutyl]phosphonic acid
CID 162426140
[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 22855871

Frequently Asked Questions

What is the IUPAC name of [2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid?
The IUPAC name of [2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid (CID 123556396) is [2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid.
What is the SMILES notation for [2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid?
The canonical SMILES for [2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid is CP(C)(=O)C(O)(CCCNC(=O)CNC(=O)S)P(=O)(O)O.
What is the InChIKey of [2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid?
The InChIKey is OYHKFWWDJTUQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O7P2S/c1-19(2,15)9(14,20(16,17)18)4-3-5-10-7(12)6-11-8(13)21/h14H,3-6H2,1-2H3,(H,10,12)(H2,11,13,21)(H2,16,17,18).
What are the key properties of [2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid?
[2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid has a molecular weight of 362.28 g/mol, XLogP of -0.03, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-dimethylphosphoryl-4-hydroxy-4-phosphonobutyl)amino]-2-oxoethyl]carbamothioic S-acid is sourced from PubChem (CID 123556396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).