(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C16H26N2O7S — CID 70068652

IUPAC(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC[C@@](CCC(=O)OC(C)(C)C)(NS(=O)(=O)c1c(C)noc1C)C(=O)O
InChIInChI=1S/C16H26N2O7S/c1-7-16(14(20)21,9-8-12(19)24-15(4,5)6)18-26(22,23)13-10(2)17-25-11(13)3/h18H,7-9H2,1-6H3,(H,20,21)/t16-/m0/s1
InChIKeyGTPRIFCKQXJXJE-INIZCTEOSA-N
MW390.46 g/mol
LogP1.93
Rot. Bonds8

About (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 70068652) has the molecular formula C16H26N2O7S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID70068652
Molecular FormulaC16H26N2O7S
Molecular Weight390.46 g/mol
Exact Mass390.15
IUPAC Name(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC[C@@](CCC(=O)OC(C)(C)C)(NS(=O)(=O)c1c(C)noc1C)C(=O)O
InChIInChI=1S/C16H26N2O7S/c1-7-16(14(20)21,9-8-12(19)24-15(4,5)6)18-26(22,23)13-10(2)17-25-11(13)3/h18H,7-9H2,1-6H3,(H,20,21)/t16-/m0/s1
InChIKeyGTPRIFCKQXJXJE-INIZCTEOSA-N
XLogP1.93
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 70068652) is (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC[C@@](CCC(=O)OC(C)(C)C)(NS(=O)(=O)c1c(C)noc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is GTPRIFCKQXJXJE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H26N2O7S/c1-7-16(14(20)21,9-8-12(19)24-15(4,5)6)18-26(22,23)13-10(2)17-25-11(13)3/h18H,7-9H2,1-6H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 390.46 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 70068652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).