4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid

C22H24F2N2O4S — CID 68964040

IUPAC4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid
SMILESCc1cc(F)ccc1CN1CCO[C@H](C(C)(Sc2ccc(C(=O)O)cc2F)C(N)=O)C1
InChIInChI=1S/C22H24F2N2O4S/c1-13-9-16(23)5-3-15(13)11-26-7-8-30-19(12-26)22(2,21(25)29)31-18-6-4-14(20(27)28)10-17(18)24/h3-6,9-10,19H,7-8,11-12H2,1-2H3,(H2,25,29)(H,27,28)/t19-,22?/m0/s1
InChIKeyLFNDPTCNKWFQBK-YDNXMHBPSA-N
MW450.51 g/mol
LogP3.21
Rot. Bonds7

About 4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid

4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid (PubChem CID 68964040) has the molecular formula C22H24F2N2O4S and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid
PubChem CID68964040
Molecular FormulaC22H24F2N2O4S
Molecular Weight450.51 g/mol
Exact Mass450.14
IUPAC Name4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid
SMILESCc1cc(F)ccc1CN1CCO[C@H](C(C)(Sc2ccc(C(=O)O)cc2F)C(N)=O)C1
InChIInChI=1S/C22H24F2N2O4S/c1-13-9-16(23)5-3-15(13)11-26-7-8-30-19(12-26)22(2,21(25)29)31-18-6-4-14(20(27)28)10-17(18)24/h3-6,9-10,19H,7-8,11-12H2,1-2H3,(H2,25,29)(H,27,28)/t19-,22?/m0/s1
InChIKeyLFNDPTCNKWFQBK-YDNXMHBPSA-N
XLogP3.21
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid (CID 68964040) is 4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid is Cc1cc(F)ccc1CN1CCO[C@H](C(C)(Sc2ccc(C(=O)O)cc2F)C(N)=O)C1.
What is the InChIKey of 4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid?
The InChIKey is LFNDPTCNKWFQBK-YDNXMHBPSA-N. The full InChI is InChI=1S/C22H24F2N2O4S/c1-13-9-16(23)5-3-15(13)11-26-7-8-30-19(12-26)22(2,21(25)29)31-18-6-4-14(20(27)28)10-17(18)24/h3-6,9-10,19H,7-8,11-12H2,1-2H3,(H2,25,29)(H,27,28)/t19-,22?/m0/s1.
What are the key properties of 4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid?
4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid has a molecular weight of 450.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[(2S)-4-[(4-fluoro-2-methylphenyl)methyl]morpholin-2-yl]-1-oxopropan-2-yl]sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 68964040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).