(2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid

C9H18N4O5S — CID 70945507

IUPAC(2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)NC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H18N4O5S/c1-7(14)12-2-4-13(5-3-12)19(17,18)11-6-8(10)9(15)16/h8,11H,2-6,10H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyMBGACNVXKIURGO-QMMMGPOBSA-N
MW294.33 g/mol
LogP-2.60
Rot. Bonds5

About (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid

(2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid (PubChem CID 70945507) has the molecular formula C9H18N4O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid
PubChem CID70945507
Molecular FormulaC9H18N4O5S
Molecular Weight294.33 g/mol
Exact Mass294.10
IUPAC Name(2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid
SMILESCC(=O)N1CCN(S(=O)(=O)NC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H18N4O5S/c1-7(14)12-2-4-13(5-3-12)19(17,18)11-6-8(10)9(15)16/h8,11H,2-6,10H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyMBGACNVXKIURGO-QMMMGPOBSA-N
XLogP-2.60
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid?
The IUPAC name of (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid (CID 70945507) is (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid is CC(=O)N1CCN(S(=O)(=O)NC[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid?
The InChIKey is MBGACNVXKIURGO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N4O5S/c1-7(14)12-2-4-13(5-3-12)19(17,18)11-6-8(10)9(15)16/h8,11H,2-6,10H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid?
(2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid has a molecular weight of 294.33 g/mol, XLogP of -2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4-acetylpiperazin-1-yl)sulfonylamino]-2-aminopropanoic acid is sourced from PubChem (CID 70945507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).