(2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid

C20H23F4N3O4S — CID 174247807

IUPAC(2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccc(F)cc2C)cn1)C(F)(F)F
InChIInChI=1S/C20H23F4N3O4S/c1-12-10-14(21)3-4-15(12)13-2-5-17(27-11-13)19(30,20(22,23)24)7-9-32(26,31)8-6-16(25)18(28)29/h2-5,10-11,16,26,30H,6-9,25H2,1H3,(H,28,29)/t16-,19?,32?/m0/s1
InChIKeyBTPNPCGKDMDIMD-YIUNEGOCSA-N
MW477.48 g/mol
LogP3.18
Rot. Bonds9

About (2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid (PubChem CID 174247807) has the molecular formula C20H23F4N3O4S and a molecular weight of 477.48 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid
PubChem CID174247807
Molecular FormulaC20H23F4N3O4S
Molecular Weight477.48 g/mol
Exact Mass477.13
IUPAC Name(2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccc(F)cc2C)cn1)C(F)(F)F
InChIInChI=1S/C20H23F4N3O4S/c1-12-10-14(21)3-4-15(12)13-2-5-17(27-11-13)19(30,20(22,23)24)7-9-32(26,31)8-6-16(25)18(28)29/h2-5,10-11,16,26,30H,6-9,25H2,1H3,(H,28,29)/t16-,19?,32?/m0/s1
InChIKeyBTPNPCGKDMDIMD-YIUNEGOCSA-N
XLogP3.18
TPSA137.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid (CID 174247807) is (2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC(O)(c1ccc(-c2ccc(F)cc2C)cn1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
The InChIKey is BTPNPCGKDMDIMD-YIUNEGOCSA-N. The full InChI is InChI=1S/C20H23F4N3O4S/c1-12-10-14(21)3-4-15(12)13-2-5-17(27-11-13)19(30,20(22,23)24)7-9-32(26,31)8-6-16(25)18(28)29/h2-5,10-11,16,26,30H,6-9,25H2,1H3,(H,28,29)/t16-,19?,32?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid has a molecular weight of 477.48 g/mol, XLogP of 3.18, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4,4,4-trifluoro-3-[5-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-hydroxybutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174247807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).