[3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate

C9H18NO6P — CID 126718869

IUPAC[3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate
SMILESCC(C=O)C(C)CNC(=O)CCOP(=O)(O)O
InChIInChI=1S/C9H18NO6P/c1-7(8(2)6-11)5-10-9(12)3-4-16-17(13,14)15/h6-8H,3-5H2,1-2H3,(H,10,12)(H2,13,14,15)
InChIKeyAQDVBNDWUPCYGY-UHFFFAOYSA-N
MW267.22 g/mol
LogP0.07
Rot. Bonds8

About [3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate

[3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate (PubChem CID 126718869) has the molecular formula C9H18NO6P and a molecular weight of 267.22 g/mol. Its IUPAC name is [3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate
PubChem CID126718869
Molecular FormulaC9H18NO6P
Molecular Weight267.22 g/mol
Exact Mass267.09
IUPAC Name[3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate
SMILESCC(C=O)C(C)CNC(=O)CCOP(=O)(O)O
InChIInChI=1S/C9H18NO6P/c1-7(8(2)6-11)5-10-9(12)3-4-16-17(13,14)15/h6-8H,3-5H2,1-2H3,(H,10,12)(H2,13,14,15)
InChIKeyAQDVBNDWUPCYGY-UHFFFAOYSA-N
XLogP0.07
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(hydroxyamino)-3-oxopropyl] dihydrogen phosphate
CID 134148141
2-(4-hydroxybutanoylamino)ethyl dihydrogen phosphate
CID 87671485
2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]ethyl dihydrogen phosphate
CID 175835823
6-[[5-(2-methoxyethylamino)-5-oxopentanoyl]amino]hexyl dihydrogen phosphate
CID 118012875
methyl 2-(2-phosphonooxyethyl)but-2-enoate
CID 175436124
3-methoxy-N-[2-(methylamino)propyl]propanamide
CID 103512714
N-(2,3-dimethylbutyl)-4-(methylamino)butanamide;hydrochloride
CID 119796498
[2-hydroxy-3-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]propyl] dihydrogen phosphate
CID 87977579
[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
CID 139436762
7-amino-N-(2,3-dimethylbutyl)heptanamide;hydrochloride
CID 119796493
[23-(hydroxyamino)-23-oxotricosyl] dihydrogen phosphate
CID 87682580
[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate
CID 87681307

Frequently Asked Questions

What is the IUPAC name of [3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate?
The IUPAC name of [3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate (CID 126718869) is [3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate.
What is the SMILES notation for [3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate?
The canonical SMILES for [3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate is CC(C=O)C(C)CNC(=O)CCOP(=O)(O)O.
What is the InChIKey of [3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate?
The InChIKey is AQDVBNDWUPCYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO6P/c1-7(8(2)6-11)5-10-9(12)3-4-16-17(13,14)15/h6-8H,3-5H2,1-2H3,(H,10,12)(H2,13,14,15).
What are the key properties of [3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate?
[3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate has a molecular weight of 267.22 g/mol, XLogP of 0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3-dimethyl-4-oxobutyl)amino]-3-oxopropyl] dihydrogen phosphate is sourced from PubChem (CID 126718869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).