(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid

C23H28FN3O6S — CID 67056993

IUPAC(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESC[C@](CNC(=O)c1ccc(OCc2ccc(F)cc2)cc1)(C(=O)O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C23H28FN3O6S/c1-23(22(29)30,26-11-13-27(14-12-26)34(2,31)32)16-25-21(28)18-5-9-20(10-6-18)33-15-17-3-7-19(24)8-4-17/h3-10H,11-16H2,1-2H3,(H,25,28)(H,29,30)/t23-/m0/s1
InChIKeyADJSVUWFHAEGIN-QHCPKHFHSA-N
MW493.56 g/mol
LogP1.55
Rot. Bonds9

About (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid

(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 67056993) has the molecular formula C23H28FN3O6S and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID67056993
Molecular FormulaC23H28FN3O6S
Molecular Weight493.56 g/mol
Exact Mass493.17
IUPAC Name(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESC[C@](CNC(=O)c1ccc(OCc2ccc(F)cc2)cc1)(C(=O)O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C23H28FN3O6S/c1-23(22(29)30,26-11-13-27(14-12-26)34(2,31)32)16-25-21(28)18-5-9-20(10-6-18)33-15-17-3-7-19(24)8-4-17/h3-10H,11-16H2,1-2H3,(H,25,28)(H,29,30)/t23-/m0/s1
InChIKeyADJSVUWFHAEGIN-QHCPKHFHSA-N
XLogP1.55
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid
CID 67057034
(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 67056980
methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 77218975
4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 58462406
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-phenylmethoxybenzamide
CID 87045963
3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]benzoic acid
CID 139501079
N-(4-hydroxy-1-methylsulfonylpyrrolidin-3-yl)-4-phenylmethoxybenzamide
CID 67840213
N-(2-bromophenyl)sulfonyl-4-[(4-fluorophenyl)methoxy]benzamide
CID 110166941
2-[4-[(4-fluorophenyl)methoxy]phenyl]-2-oxoacetaldehyde
CID 13340101
N-[3-(4-fluorophenoxy)propyl]-4-(methoxymethyl)benzamide
CID 60601538
N-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918377
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (CID 67056993) is (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is C[C@](CNC(=O)c1ccc(OCc2ccc(F)cc2)cc1)(C(=O)O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is ADJSVUWFHAEGIN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28FN3O6S/c1-23(22(29)30,26-11-13-27(14-12-26)34(2,31)32)16-25-21(28)18-5-9-20(10-6-18)33-15-17-3-7-19(24)8-4-17/h3-10H,11-16H2,1-2H3,(H,25,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 493.56 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 67056993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).