2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid

C11H25N2O8PS — CID 87535757

IUPAC2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS.O=P(O)(O)O
InChIInChI=1S/C11H22N2O4S.H3O4P/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18;1-5(2,3)4/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17);(H3,1,2,3,4)
InChIKeyOQSWKOQXIQBNHB-UHFFFAOYSA-N
MW376.37 g/mol
LogP-2.01
Rot. Bonds8

About 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid

2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid (PubChem CID 87535757) has the molecular formula C11H25N2O8PS and a molecular weight of 376.37 g/mol. Its IUPAC name is 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid.

Molecular Properties

Compound Name2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
PubChem CID87535757
Molecular FormulaC11H25N2O8PS
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)NCCS.O=P(O)(O)O
InChIInChI=1S/C11H22N2O4S.H3O4P/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18;1-5(2,3)4/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17);(H3,1,2,3,4)
InChIKeyOQSWKOQXIQBNHB-UHFFFAOYSA-N
XLogP-2.01
TPSA176.42 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 5-2.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric 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

2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;2-methylpropyl formate
CID 160567050
(2R)-2-acetamido-3-sulfanylpropanoic acid;2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide
CID 174942602
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
N-[3-(aminomethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 145046694
(2R)-N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 90682464
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethanesulfonic acid
CID 74821044
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
CID 89127876

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid?
The IUPAC name of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid (CID 87535757) is 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid.
What is the SMILES notation for 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid?
The canonical SMILES for 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid is CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS.O=P(O)(O)O.
What is the InChIKey of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid?
The InChIKey is OQSWKOQXIQBNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S.H3O4P/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18;1-5(2,3)4/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17);(H3,1,2,3,4).
What are the key properties of 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid?
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid has a molecular weight of 376.37 g/mol, XLogP of -2.01, 8 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid is sourced from PubChem (CID 87535757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).