2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid

C16H25ClFN3O3S — CID 89401792

IUPAC2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C16H25ClFN3O3S/c1-15(2,3)10(20-12-9(18)7-19-14(17)21-12)8-25(24)11(13(22)23)16(4,5)6/h7,10-11H,8H2,1-6H3,(H,22,23)(H,19,20,21)/t10-,11?,25?/m1/s1
InChIKeyIVBYFTIMMWPXOL-PDUKHFNXSA-N
MW393.91 g/mol
LogP3.34
Rot. Bonds6

About 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid

2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid (PubChem CID 89401792) has the molecular formula C16H25ClFN3O3S and a molecular weight of 393.91 g/mol. Its IUPAC name is 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
PubChem CID89401792
Molecular FormulaC16H25ClFN3O3S
Molecular Weight393.91 g/mol
Exact Mass393.13
IUPAC Name2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)S(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C16H25ClFN3O3S/c1-15(2,3)10(20-12-9(18)7-19-14(17)21-12)8-25(24)11(13(22)23)16(4,5)6/h7,10-11H,8H2,1-6H3,(H,22,23)(H,19,20,21)/t10-,11?,25?/m1/s1
InChIKeyIVBYFTIMMWPXOL-PDUKHFNXSA-N
XLogP3.34
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401793
methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate
CID 89401979
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal
CID 123367991
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350737
[1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol
CID 86714791
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylpropanamide
CID 79081259
ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate
CID 86714739
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanamide
CID 79081460
2-chloro-5-fluoro-N-(3-methylpentan-2-yl)pyrimidin-4-amine
CID 79081841
1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107154908
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106192316
2-chloro-5-fluoro-N-(2-methylprop-2-enyl)pyrimidin-4-amine
CID 106196739

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid (CID 89401792) is 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)S(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid?
The InChIKey is IVBYFTIMMWPXOL-PDUKHFNXSA-N. The full InChI is InChI=1S/C16H25ClFN3O3S/c1-15(2,3)10(20-12-9(18)7-19-14(17)21-12)8-25(24)11(13(22)23)16(4,5)6/h7,10-11H,8H2,1-6H3,(H,22,23)(H,19,20,21)/t10-,11?,25?/m1/s1.
What are the key properties of 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid?
2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid has a molecular weight of 393.91 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid is sourced from PubChem (CID 89401792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).