(2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

C20H23ClF3N3O3S — CID 174247057

IUPAC(2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(Cl)nc2C)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H23ClF3N3O3S/c1-12-15(6-7-18(21)27-12)13-2-4-14(5-3-13)16(20(22,23)24)8-10-31(26,30)11-9-17(25)19(28)29/h2-7,16-17,26H,8-11,25H2,1H3,(H,28,29)/t16?,17-,31?/m0/s1
InChIKeyMBNRAUUUAYHKSE-SCNOBQJSSA-N
MW477.94 g/mol
LogP4.60
Rot. Bonds9

About (2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247057) has the molecular formula C20H23ClF3N3O3S and a molecular weight of 477.94 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
PubChem CID174247057
Molecular FormulaC20H23ClF3N3O3S
Molecular Weight477.94 g/mol
Exact Mass477.11
IUPAC Name(2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(-c2ccc(Cl)nc2C)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H23ClF3N3O3S/c1-12-15(6-7-18(21)27-12)13-2-4-14(5-3-13)16(20(22,23)24)8-10-31(26,30)11-9-17(25)19(28)29/h2-7,16-17,26H,8-11,25H2,1H3,(H,28,29)/t16?,17-,31?/m0/s1
InChIKeyMBNRAUUUAYHKSE-SCNOBQJSSA-N
XLogP4.60
TPSA117.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (CID 174247057) is (2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(-c2ccc(Cl)nc2C)cc1)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The InChIKey is MBNRAUUUAYHKSE-SCNOBQJSSA-N. The full InChI is InChI=1S/C20H23ClF3N3O3S/c1-12-15(6-7-18(21)27-12)13-2-4-14(5-3-13)16(20(22,23)24)8-10-31(26,30)11-9-17(25)19(28)29/h2-7,16-17,26H,8-11,25H2,1H3,(H,28,29)/t16?,17-,31?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid has a molecular weight of 477.94 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[4-(6-chloro-2-methyl-3-pyridinyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).