methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate

C19H27F3N2O4S — CID 164680138

IUPACmethyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3N2O4S/c1-17(2,3)29(27)24-18(4,19(20,21)22)12-15(25)23-14(16(26)28-5)11-13-9-7-6-8-10-13/h6-10,14,24H,11-12H2,1-5H3,(H,23,25)/t14-,18+,29-/m0/s1
InChIKeyAUCPZHRMYAKYSG-FXTJPDDYSA-N
MW436.50 g/mol
LogP2.65
Rot. Bonds8

About methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 164680138) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate
PubChem CID164680138
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Namemethyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3N2O4S/c1-17(2,3)29(27)24-18(4,19(20,21)22)12-15(25)23-14(16(26)28-5)11-13-9-7-6-8-10-13/h6-10,14,24H,11-12H2,1-5H3,(H,23,25)/t14-,18+,29-/m0/s1
InChIKeyAUCPZHRMYAKYSG-FXTJPDDYSA-N
XLogP2.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-3-phenyl-2-[[(3S)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]propanoate
CID 164680151
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate
CID 56827988
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 10026366
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate (CID 164680138) is methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@](C)(N[S@@](=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is AUCPZHRMYAKYSG-FXTJPDDYSA-N. The full InChI is InChI=1S/C19H27F3N2O4S/c1-17(2,3)29(27)24-18(4,19(20,21)22)12-15(25)23-14(16(26)28-5)11-13-9-7-6-8-10-13/h6-10,14,24H,11-12H2,1-5H3,(H,23,25)/t14-,18+,29-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 436.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-methylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 164680138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).