(2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid

C11H19NO8S — CID 107039393

IUPAC(2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NS(=O)(=O)C(C)C(=O)OC)C(=O)O
InChIInChI=1S/C11H19NO8S/c1-4-20-9(13)6-5-8(10(14)15)12-21(17,18)7(2)11(16)19-3/h7-8,12H,4-6H2,1-3H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyHYXSIOCMVMQZFU-MQWKRIRWSA-N
MW325.34 g/mol
LogP-0.74
Rot. Bonds9

About (2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid

(2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 107039393) has the molecular formula C11H19NO8S and a molecular weight of 325.34 g/mol. Its IUPAC name is (2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid
PubChem CID107039393
Molecular FormulaC11H19NO8S
Molecular Weight325.34 g/mol
Exact Mass325.08
IUPAC Name(2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NS(=O)(=O)C(C)C(=O)OC)C(=O)O
InChIInChI=1S/C11H19NO8S/c1-4-20-9(13)6-5-8(10(14)15)12-21(17,18)7(2)11(16)19-3/h7-8,12H,4-6H2,1-3H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyHYXSIOCMVMQZFU-MQWKRIRWSA-N
XLogP-0.74
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-4-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]butanoic acid
CID 107824107
4-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]butanoic acid
CID 54951469
(2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 107039392
(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005099
(2R)-2-(tert-butylamino)-5-ethoxy-5-oxopentanoic acid
CID 154614545
5-amino-2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-5-oxopentanoic acid
CID 61456673
(2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid
CID 107039415
diethyl (2S)-2-methylpentanedioate
CID 89120789
(2R)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 78972767
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 54951162
(2R)-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927053

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid (CID 107039393) is (2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid is CCOC(=O)CC[C@H](NS(=O)(=O)C(C)C(=O)OC)C(=O)O.
What is the InChIKey of (2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is HYXSIOCMVMQZFU-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19NO8S/c1-4-20-9(13)6-5-8(10(14)15)12-21(17,18)7(2)11(16)19-3/h7-8,12H,4-6H2,1-3H3,(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid?
(2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 325.34 g/mol, XLogP of -0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 107039393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).