2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate

C18H36N2O11S2 — CID 153409040

IUPAC2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate
SMILESCC(C)C[C@H](O[C@@H](CC(C)C)C(=O)N(C)CCOS(=O)(=O)O)C(=O)N(C)CCOS(=O)(=O)O
InChIInChI=1S/C18H36N2O11S2/c1-13(2)11-15(17(21)19(5)7-9-29-32(23,24)25)31-16(12-14(3)4)18(22)20(6)8-10-30-33(26,27)28/h13-16H,7-12H2,1-6H3,(H,23,24,25)(H,26,27,28)/t15-,16-/m0/s1
InChIKeyZANCWHJILWEXOF-HOTGVXAUSA-N
MW520.62 g/mol
LogP0.39
Rot. Bonds16

About 2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate

2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate (PubChem CID 153409040) has the molecular formula C18H36N2O11S2 and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate
PubChem CID153409040
Molecular FormulaC18H36N2O11S2
Molecular Weight520.62 g/mol
Exact Mass520.18
IUPAC Name2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate
SMILESCC(C)C[C@H](O[C@@H](CC(C)C)C(=O)N(C)CCOS(=O)(=O)O)C(=O)N(C)CCOS(=O)(=O)O
InChIInChI=1S/C18H36N2O11S2/c1-13(2)11-15(17(21)19(5)7-9-29-32(23,24)25)31-16(12-14(3)4)18(22)20(6)8-10-30-33(26,27)28/h13-16H,7-12H2,1-6H3,(H,23,24,25)(H,26,27,28)/t15-,16-/m0/s1
InChIKeyZANCWHJILWEXOF-HOTGVXAUSA-N
XLogP0.39
TPSA177.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)ethyl hydrogen sulfate
CID 12574414
(2S)-2-amino-N-(2-methoxyethyl)-N,4-dimethylpentanamide
CID 61159296
(2R)-2-amino-N,4-dimethyl-N-(2-propan-2-yloxyethyl)pentanamide
CID 104903767
2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid
CID 158681653
2-amino-N,4-dimethyl-N-(2-methylsulfonylethyl)pentanamide
CID 79858881
(2-amino-4-methylpentyl) hydrogen sulfate
CID 73425010
6-methylheptyl hydrogen sulfate;hydrate
CID 175139560
N-(2-ethoxyethyl)-N,2-dimethylpropanamide
CID 11423854
2-(methanesulfonamido)ethyl hydrogen sulfate
CID 57291133
sodium;2-hydroxypropanoate;16-methylheptadecyl hydrogen sulfate
CID 160574165
2-[2-acetamidoethyl(ethyl)amino]ethyl hydrogen sulfate
CID 167111786
butoxy-[ethyl(methyl)amino]-dimethylphosphanium;butyl hydrogen sulfate
CID 159691909

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate?
The IUPAC name of 2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate (CID 153409040) is 2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate?
The canonical SMILES for 2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate is CC(C)C[C@H](O[C@@H](CC(C)C)C(=O)N(C)CCOS(=O)(=O)O)C(=O)N(C)CCOS(=O)(=O)O.
What is the InChIKey of 2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate?
The InChIKey is ZANCWHJILWEXOF-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H36N2O11S2/c1-13(2)11-15(17(21)19(5)7-9-29-32(23,24)25)31-16(12-14(3)4)18(22)20(6)8-10-30-33(26,27)28/h13-16H,7-12H2,1-6H3,(H,23,24,25)(H,26,27,28)/t15-,16-/m0/s1.
What are the key properties of 2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate?
2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate has a molecular weight of 520.62 g/mol, XLogP of 0.39, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2S)-4-methyl-2-[(2S)-4-methyl-1-[methyl(2-sulfooxyethyl)amino]-1-oxopentan-2-yl]oxypentanoyl]amino]ethyl hydrogen sulfate is sourced from PubChem (CID 153409040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).