(2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid

C10H21N3O4S — CID 70945525

IUPAC(2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid
SMILESCC1(C)CCCN1S(=O)(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C10H21N3O4S/c1-10(2)5-3-7-13(10)18(16,17)12-6-4-8(11)9(14)15/h8,12H,3-7,11H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyHEYPOVZVTIVHFF-QMMMGPOBSA-N
MW279.36 g/mol
LogP-0.50
Rot. Bonds6

About (2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid

(2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid (PubChem CID 70945525) has the molecular formula C10H21N3O4S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid
PubChem CID70945525
Molecular FormulaC10H21N3O4S
Molecular Weight279.36 g/mol
Exact Mass279.13
IUPAC Name(2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid
SMILESCC1(C)CCCN1S(=O)(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C10H21N3O4S/c1-10(2)5-3-7-13(10)18(16,17)12-6-4-8(11)9(14)15/h8,12H,3-7,11H2,1-2H3,(H,14,15)/t8-/m0/s1
InChIKeyHEYPOVZVTIVHFF-QMMMGPOBSA-N
XLogP-0.50
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid (CID 70945525) is (2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid is CC1(C)CCCN1S(=O)(=O)NCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid?
The InChIKey is HEYPOVZVTIVHFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O4S/c1-10(2)5-3-7-13(10)18(16,17)12-6-4-8(11)9(14)15/h8,12H,3-7,11H2,1-2H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid?
(2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid has a molecular weight of 279.36 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(2,2-dimethylpyrrolidin-1-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 70945525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).