[(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate

C7H15N2O6P — CID 102038450

IUPAC[(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate
SMILESCNC(=O)[C@@H](NC(C)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C7H15N2O6P/c1-4(15-16(12,13)14)6(7(11)8-3)9-5(2)10/h4,6H,1-3H3,(H,8,11)(H,9,10)(H2,12,13,14)/t4-,6+/m1/s1
InChIKeyXGQQKUZWZBFJOE-XINAWCOVSA-N
MW254.18 g/mol
LogP-1.27
Rot. Bonds5

About [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate

[(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 102038450) has the molecular formula C7H15N2O6P and a molecular weight of 254.18 g/mol. Its IUPAC name is [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate
PubChem CID102038450
Molecular FormulaC7H15N2O6P
Molecular Weight254.18 g/mol
Exact Mass254.07
IUPAC Name[(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate
SMILESCNC(=O)[C@@H](NC(C)=O)[C@@H](C)OP(=O)(O)O
InChIInChI=1S/C7H15N2O6P/c1-4(15-16(12,13)14)6(7(11)8-3)9-5(2)10/h4,6H,1-3H3,(H,8,11)(H,9,10)(H2,12,13,14)/t4-,6+/m1/s1
InChIKeyXGQQKUZWZBFJOE-XINAWCOVSA-N
XLogP-1.27
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate 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

(2S)-2-acetamido-3-hydroxy-N-methylbutanamide
CID 130699535
2-acetamido-3-(cyclopentylmethoxy)-N-methylbutanamide
CID 164605032
(3S)-3-acetamido-2-hydroxy-4-(methylamino)-4-oxobutanoic acid
CID 144619182
2-acetamido-3-(2-cyclohexylethoxy)-N-methylbutanamide
CID 164604698
2-acetamido-3-[(4,4-dimethylcyclohexyl)methoxy]-N-methylbutanamide
CID 174329363
2-acetamido-N-methyl-3-(oxan-4-ylmethoxy)butanamide;ethane
CID 164604737
[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate
CID 14102760
1,1-dihydroxypropan-2-yl dihydrogen phosphate
CID 175328416
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71361060
2-acetamido-N-methyl-3-phenylmethoxybutanamide;butane;ethane;methanamine
CID 170755656
2-acetamido-4-imino-3-methoxy-N-methylpentanamide
CID 123168761
N-methylacetamide;phosphoric acid
CID 174660683

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate (CID 102038450) is [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate is CNC(=O)[C@@H](NC(C)=O)[C@@H](C)OP(=O)(O)O.
What is the InChIKey of [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate?
The InChIKey is XGQQKUZWZBFJOE-XINAWCOVSA-N. The full InChI is InChI=1S/C7H15N2O6P/c1-4(15-16(12,13)14)6(7(11)8-3)9-5(2)10/h4,6H,1-3H3,(H,8,11)(H,9,10)(H2,12,13,14)/t4-,6+/m1/s1.
What are the key properties of [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate?
[(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 254.18 g/mol, XLogP of -1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetamido-4-(methylamino)-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 102038450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).