[2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate

C18H27NO7S — CID 67514451

IUPAC[2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate
SMILESCC(=O)OC(C(C)O)S(=O)(=O)CCC(C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO7S/c1-13(9-10-27(23,24)17(14(2)20)26-15(3)21)11-19-18(22)25-12-16-7-5-4-6-8-16/h4-8,13-14,17,20H,9-12H2,1-3H3,(H,19,22)
InChIKeyHVYPSFFUHILHGH-UHFFFAOYSA-N
MW401.48 g/mol
LogP1.62
Rot. Bonds10

About [2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate

[2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate (PubChem CID 67514451) has the molecular formula C18H27NO7S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate
PubChem CID67514451
Molecular FormulaC18H27NO7S
Molecular Weight401.48 g/mol
Exact Mass401.15
IUPAC Name[2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate
SMILESCC(=O)OC(C(C)O)S(=O)(=O)CCC(C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO7S/c1-13(9-10-27(23,24)17(14(2)20)26-15(3)21)11-19-18(22)25-12-16-7-5-4-6-8-16/h4-8,13-14,17,20H,9-12H2,1-3H3,(H,19,22)
InChIKeyHVYPSFFUHILHGH-UHFFFAOYSA-N
XLogP1.62
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxy-5-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12647876
benzyl N-(2,6-dimethylhept-5-enyl)carbamate
CID 19049058
benzyl N-[(2S)-4-amino-2-methyl-4-oxobutyl]carbamate
CID 118167943
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl] methanesulfonate
CID 141014757
benzyl N-[(2R)-3-cyano-2-methylpropyl]carbamate
CID 70119870
benzyl N-[(3R)-3-methyl-4-(2-methylpropylamino)butyl]carbamate
CID 134268781
methyl (3R)-3-acetyloxy-4-(phenylmethoxycarbonylamino)butanoate
CID 10828664
benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate
CID 67860655
benzyl N-(2-amino-3-hydroxybutanoyl)carbamate
CID 19774489
1-[4-(phenylmethoxycarbonylaminomethyl)phenyl]ethyl acetate
CID 123300594

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate?
The IUPAC name of [2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate (CID 67514451) is [2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate.
What is the SMILES notation for [2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate?
The canonical SMILES for [2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate is CC(=O)OC(C(C)O)S(=O)(=O)CCC(C)CNC(=O)OCc1ccccc1.
What is the InChIKey of [2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate?
The InChIKey is HVYPSFFUHILHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7S/c1-13(9-10-27(23,24)17(14(2)20)26-15(3)21)11-19-18(22)25-12-16-7-5-4-6-8-16/h4-8,13-14,17,20H,9-12H2,1-3H3,(H,19,22).
What are the key properties of [2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate?
[2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate has a molecular weight of 401.48 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-[3-methyl-4-(phenylmethoxycarbonylamino)butyl]sulfonylpropyl] acetate is sourced from PubChem (CID 67514451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).