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

C20H41N2O7PS — CID 139436777

IUPAC[4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
SMILESCC(C)(C)CCSCCNC(=O)CCNC(=O)C(O)CCOP(=O)(O)OCC(C)(C)C
InChIInChI=1S/C20H41N2O7PS/c1-19(2,3)9-13-31-14-11-21-17(24)7-10-22-18(25)16(23)8-12-28-30(26,27)29-15-20(4,5)6/h16,23H,7-15H2,1-6H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyCVDDZRIZABICQR-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.71
Rot. Bonds15

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

[4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate (PubChem CID 139436777) has the molecular formula C20H41N2O7PS and a molecular weight of 484.60 g/mol. Its IUPAC name is [4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate.

Molecular Properties

Compound Name[4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
PubChem CID139436777
Molecular FormulaC20H41N2O7PS
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name[4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
SMILESCC(C)(C)CCSCCNC(=O)CCNC(=O)C(O)CCOP(=O)(O)OCC(C)(C)C
InChIInChI=1S/C20H41N2O7PS/c1-19(2,3)9-13-31-14-11-21-17(24)7-10-22-18(25)16(23)8-12-28-30(26,27)29-15-20(4,5)6/h16,23H,7-15H2,1-6H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyCVDDZRIZABICQR-UHFFFAOYSA-N
XLogP2.71
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-(2,3-dimethylbutylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate
CID 139436762
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 46846233
[3-hydroxy-4-[[3-[2-[(3E)-3-methoxyiminobutyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 129099257
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide
CID 144975351
methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
CID 151349739
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477
2-[3-[[(2R)-2-hydroxy-4-phosphonooxybutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 134267095
5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid
CID 57211881
2,2-dimethylpropyl 2-(2-methoxyethoxy)ethyl hydrogen phosphate
CID 87720487
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate
CID 156904733

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate?
The IUPAC name of [4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate (CID 139436777) is [4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate.
What is the SMILES notation for [4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate?
The canonical SMILES for [4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate is CC(C)(C)CCSCCNC(=O)CCNC(=O)C(O)CCOP(=O)(O)OCC(C)(C)C.
What is the InChIKey of [4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate?
The InChIKey is CVDDZRIZABICQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N2O7PS/c1-19(2,3)9-13-31-14-11-21-17(24)7-10-22-18(25)16(23)8-12-28-30(26,27)29-15-20(4,5)6/h16,23H,7-15H2,1-6H3,(H,21,24)(H,22,25)(H,26,27).
What are the key properties of [4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate?
[4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate has a molecular weight of 484.60 g/mol, XLogP of 2.71, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[2-(3,3-dimethylbutylsulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-4-oxobutyl] 2,2-dimethylpropyl hydrogen phosphate is sourced from PubChem (CID 139436777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).