(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid

C11H15N3O5S — CID 63715727

IUPAC(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
SMILESNC(=O)C[C@H](NS(=O)(=O)CCc1ccccn1)C(=O)O
InChIInChI=1S/C11H15N3O5S/c12-10(15)7-9(11(16)17)14-20(18,19)6-4-8-3-1-2-5-13-8/h1-3,5,9,14H,4,6-7H2,(H2,12,15)(H,16,17)/t9-/m0/s1
InChIKeySGUMBDHIGXNUHI-VIFPVBQESA-N
MW301.32 g/mol
LogP-1.13
Rot. Bonds8

About (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid (PubChem CID 63715727) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
PubChem CID63715727
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
SMILESNC(=O)C[C@H](NS(=O)(=O)CCc1ccccn1)C(=O)O
InChIInChI=1S/C11H15N3O5S/c12-10(15)7-9(11(16)17)14-20(18,19)6-4-8-3-1-2-5-13-8/h1-3,5,9,14H,4,6-7H2,(H2,12,15)(H,16,17)/t9-/m0/s1
InChIKeySGUMBDHIGXNUHI-VIFPVBQESA-N
XLogP-1.13
TPSA139.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864910
2-(2-pyridin-2-ylethylsulfonylamino)pentanoic acid
CID 60865090
2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid
CID 114212692
(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 104906602
3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864746
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 63714896
3-(2-pyridin-2-ylethylsulfonylamino)pentanethioamide
CID 55101780
(2R)-4-amino-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 107826008
5-(2-pyridin-2-ylethylsulfonylamino)hexanoic acid
CID 82854201
3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid
CID 65220958
(2S)-4-amino-4-oxo-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80690279
3-amino-5-pyridin-2-ylpentanamide
CID 154265454

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid (CID 63715727) is (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid is NC(=O)C[C@H](NS(=O)(=O)CCc1ccccn1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The InChIKey is SGUMBDHIGXNUHI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O5S/c12-10(15)7-9(11(16)17)14-20(18,19)6-4-8-3-1-2-5-13-8/h1-3,5,9,14H,4,6-7H2,(H2,12,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid has a molecular weight of 301.32 g/mol, XLogP of -1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 63715727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).