[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate

C20H41N2O7P — CID 139436762

IUPAC[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
SMILESCC(C)C(C)CNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(C)(C)C
InChIInChI=1S/C20H41N2O7P/c1-14(2)15(3)11-22-16(23)9-10-21-18(25)17(24)20(7,8)13-29-30(26,27)28-12-19(4,5)6/h14-15,17,24H,9-13H2,1-8H3,(H,21,25)(H,22,23)(H,26,27)
InChIKeySIQWMRDBAPAQJT-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.47
Rot. Bonds13

About [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate

[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate (PubChem CID 139436762) has the molecular formula C20H41N2O7P and a molecular weight of 452.53 g/mol. Its IUPAC name is [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate.

Molecular Properties

Compound Name[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
PubChem CID139436762
Molecular FormulaC20H41N2O7P
Molecular Weight452.53 g/mol
Exact Mass452.27
IUPAC Name[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
SMILESCC(C)C(C)CNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(C)(C)C
InChIInChI=1S/C20H41N2O7P/c1-14(2)15(3)11-22-16(23)9-10-21-18(25)17(24)20(7,8)13-29-30(26,27)28-12-19(4,5)6/h14-15,17,24H,9-13H2,1-8H3,(H,21,25)(H,22,23)(H,26,27)
InChIKeySIQWMRDBAPAQJT-UHFFFAOYSA-N
XLogP2.47
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 170595812
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
ethane;[3-hydroxy-4-[[3-[[(3E)-3-methoxyiminobutyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
CID 142463808
ethane;[3-hydroxy-4-[[3-[[(2E)-2-methoxyiminopropyl]amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] methyl hydrogen phosphate
CID 163384907
tert-butyl [3-hydroxy-4-(2-iodoethylamino)-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
CID 126656888
3-(tert-butylamino)-N-(2,3-dimethylbutyl)propanamide
CID 64599712
[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 59125224
dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate
CID 156904733
[4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
CID 139436777
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-(methylamino)-3-oxopropyl]butanamide
CID 145237807
[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate?
The IUPAC name of [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate (CID 139436762) is [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate.
What is the SMILES notation for [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate?
The canonical SMILES for [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate is CC(C)C(C)CNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(C)(C)C.
What is the InChIKey of [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate?
The InChIKey is SIQWMRDBAPAQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N2O7P/c1-14(2)15(3)11-22-16(23)9-10-21-18(25)17(24)20(7,8)13-29-30(26,27)28-12-19(4,5)6/h14-15,17,24H,9-13H2,1-8H3,(H,21,25)(H,22,23)(H,26,27).
What are the key properties of [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate?
[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate has a molecular weight of 452.53 g/mol, XLogP of 2.47, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate is sourced from PubChem (CID 139436762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).