(2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid

C17H28N4O4S — CID 91018883

IUPAC(2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)C(C)c1nccc(N2CCN(S(=O)(=O)C(C)C)CC2)n1
InChIInChI=1S/C17H28N4O4S/c1-5-14(17(22)23)13(4)16-18-7-6-15(19-16)20-8-10-21(11-9-20)26(24,25)12(2)3/h6-7,12-14H,5,8-11H2,1-4H3,(H,22,23)/t13?,14-/m1/s1
InChIKeyCDTNYVKRZFWSFV-ARLHGKGLSA-N
MW384.50 g/mol
LogP1.55
Rot. Bonds7

About (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid

(2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid (PubChem CID 91018883) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid
PubChem CID91018883
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name(2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)C(C)c1nccc(N2CCN(S(=O)(=O)C(C)C)CC2)n1
InChIInChI=1S/C17H28N4O4S/c1-5-14(17(22)23)13(4)16-18-7-6-15(19-16)20-8-10-21(11-9-20)26(24,25)12(2)3/h6-7,12-14H,5,8-11H2,1-4H3,(H,22,23)/t13?,14-/m1/s1
InChIKeyCDTNYVKRZFWSFV-ARLHGKGLSA-N
XLogP1.55
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic 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-(2-Methyl-4-pyrimidinyl)-4-piperidinecarboxylic acid
CID 18328944
1-(2-Methoxyethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpiperidine-4-carboperoxoic acid
CID 60035656
2-Ethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
CID 67870640
(3R)-3-[4-[4-(dimethylsulfamoyl)piperazin-1-yl]pyrimidin-2-yl]butanoic acid
CID 91139234
(5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid
CID 91327643
1-[(4-Aminopyrimidin-2-yl)methyl]piperidine-4-carboxylic acid
CID 140274841
3-(4-Pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid
CID 28105648
4-(4-Pyrimidin-2-ylpiperazin-1-yl)sulfonylbutanoic acid
CID 29549733
2-(4-Pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid
CID 61454672
2-[(1-Pyrimidin-2-ylpiperidin-3-yl)sulfamoyl]propanoic acid
CID 61454803
1-(Pyrimidin-2-ylmethyl)piperidine-4-carboxylic acid
CID 62699953
1-[2-(Dimethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 64829652

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid (CID 91018883) is (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid is CC[C@@H](C(=O)O)C(C)c1nccc(N2CCN(S(=O)(=O)C(C)C)CC2)n1.
What is the InChIKey of (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid?
The InChIKey is CDTNYVKRZFWSFV-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-5-14(17(22)23)13(4)16-18-7-6-15(19-16)20-8-10-21(11-9-20)26(24,25)12(2)3/h6-7,12-14H,5,8-11H2,1-4H3,(H,22,23)/t13?,14-/m1/s1.
What are the key properties of (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid?
(2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid has a molecular weight of 384.50 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-3-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 91018883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).