methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

C22H25F3N2O5 — CID 59621061

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](N)Cc1ccc(OCCO)cc1
InChIInChI=1S/C22H25F3N2O5/c1-31-21(30)19(13-15-2-6-16(7-3-15)22(23,24)25)27-20(29)18(26)12-14-4-8-17(9-5-14)32-11-10-28/h2-9,18-19,28H,10-13,26H2,1H3,(H,27,29)/t18-,19-/m0/s1
InChIKeyAJQDADANFVSIFG-OALUTQOASA-N
MW454.45 g/mol
LogP1.85
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 59621061) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID59621061
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](N)Cc1ccc(OCCO)cc1
InChIInChI=1S/C22H25F3N2O5/c1-31-21(30)19(13-15-2-6-16(7-3-15)22(23,24)25)27-20(29)18(26)12-14-4-8-17(9-5-14)32-11-10-28/h2-9,18-19,28H,10-13,26H2,1H3,(H,27,29)/t18-,19-/m0/s1
InChIKeyAJQDADANFVSIFG-OALUTQOASA-N
XLogP1.85
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 70821832
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 146266907
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 68667778
dimethyl (2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]pentanedioate
CID 25188721
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 59621061) is methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](N)Cc1ccc(OCCO)cc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is AJQDADANFVSIFG-OALUTQOASA-N. The full InChI is InChI=1S/C22H25F3N2O5/c1-31-21(30)19(13-15-2-6-16(7-3-15)22(23,24)25)27-20(29)18(26)12-14-4-8-17(9-5-14)32-11-10-28/h2-9,18-19,28H,10-13,26H2,1H3,(H,27,29)/t18-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 454.45 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-[4-(2-hydroxyethoxy)phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 59621061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).