(2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid

C9H17N3O5S — CID 67154917

IUPAC(2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)C[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H17N3O5S/c1-7(13)11-2-4-12(5-3-11)18(16,17)6-8(10)9(14)15/h8H,2-6,10H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyDZVLYNADEKRNFN-QMMMGPOBSA-N
MW279.32 g/mol
LogP-2.11
Rot. Bonds4

About (2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid

(2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid (PubChem CID 67154917) has the molecular formula C9H17N3O5S and a molecular weight of 279.32 g/mol. Its IUPAC name is (2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid
PubChem CID67154917
Molecular FormulaC9H17N3O5S
Molecular Weight279.32 g/mol
Exact Mass279.09
IUPAC Name(2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)C[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H17N3O5S/c1-7(13)11-2-4-12(5-3-11)18(16,17)6-8(10)9(14)15/h8H,2-6,10H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyDZVLYNADEKRNFN-QMMMGPOBSA-N
XLogP-2.11
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid?
The IUPAC name of (2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid (CID 67154917) is (2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid.
What is the SMILES notation for (2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid?
The canonical SMILES for (2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid is CC(=O)N1CCN(S(=O)(=O)C[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid?
The InChIKey is DZVLYNADEKRNFN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17N3O5S/c1-7(13)11-2-4-12(5-3-11)18(16,17)6-8(10)9(14)15/h8H,2-6,10H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid?
(2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid has a molecular weight of 279.32 g/mol, XLogP of -2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-acetylpiperazin-1-yl)sulfonyl-2-aminopropanoic acid is sourced from PubChem (CID 67154917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).