(2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid

C11H23N3O4S — CID 66871519

IUPAC(2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid
SMILESCC(C)CS(=O)(=O)N1CCN([C@@H](CN)C(=O)O)CC1
InChIInChI=1S/C11H23N3O4S/c1-9(2)8-19(17,18)14-5-3-13(4-6-14)10(7-12)11(15)16/h9-10H,3-8,12H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyMKFPHXQYIVDHCM-JTQLQIEISA-N
MW293.39 g/mol
LogP-1.00
Rot. Bonds6

About (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid

(2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid (PubChem CID 66871519) has the molecular formula C11H23N3O4S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid
PubChem CID66871519
Molecular FormulaC11H23N3O4S
Molecular Weight293.39 g/mol
Exact Mass293.14
IUPAC Name(2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid
SMILESCC(C)CS(=O)(=O)N1CCN([C@@H](CN)C(=O)O)CC1
InChIInChI=1S/C11H23N3O4S/c1-9(2)8-19(17,18)14-5-3-13(4-6-14)10(7-12)11(15)16/h9-10H,3-8,12H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyMKFPHXQYIVDHCM-JTQLQIEISA-N
XLogP-1.00
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2S)-butan-2-yl]-4-(2-methylpropylsulfonyl)piperazine
CID 130440722
3-amino-2-(4-ethoxypiperidin-1-yl)propanoic acid
CID 64693139
(2R)-2-amino-N-[1-(2-methylpropylsulfonyl)piperidin-4-yl]propanamide
CID 120874179
3-amino-2-(8-azaspiro[4.5]decan-8-yl)propanoic acid
CID 64695224
3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid
CID 107454128
(2R)-2-amino-3-pyrrolidin-1-ylsulfonylpropanoic acid
CID 70945668
3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid
CID 131123305
3-amino-2-(3-methylpyrrolidin-1-yl)propanoic acid
CID 64693345
(2S)-2-methyl-3-morpholin-4-ylsulfonylpropanoic acid
CID 42035723
2-(4-benzylsulfonylpiperazin-1-yl)pentanoic acid
CID 146134814
2-(4-morpholin-4-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 146134852
3-amino-2-[3-(dimethylamino)pyrrolidin-1-yl]propanoic acid
CID 64695225

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid (CID 66871519) is (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid is CC(C)CS(=O)(=O)N1CCN([C@@H](CN)C(=O)O)CC1.
What is the InChIKey of (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid?
The InChIKey is MKFPHXQYIVDHCM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23N3O4S/c1-9(2)8-19(17,18)14-5-3-13(4-6-14)10(7-12)11(15)16/h9-10H,3-8,12H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid?
(2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid has a molecular weight of 293.39 g/mol, XLogP of -1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[4-(2-methylpropylsulfonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 66871519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).