Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
C45H55F3N6O14S2 — CID 159319847
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESCCc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@@H](CN)C(=O)OC.CCc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O7S.C19H23N3O5S.C2HF3O2/c1-6-15-11-18(20(29)25-12-14-8-7-9-16(28)10-14)35-19(15)21(30)27-17(22(31)33-5)13-26-23(32)34-24(2,3)4;1-3-12-8-15(17(24)21-10-11-5-4-6-13(23)7-11)28-16(12)18(25)22-14(9-20)19(26)27-2;3-2(4,5)1(6)7/h7-11,17,28H,6,12-13H2,1-5H3,(H,25,29)(H,26,32)(H,27,30);4-8,14,23H,3,9-10,20H2,1-2H3,(H,21,24)(H,22,25);(H,6,7)/t17-;14-;/m00./s1
InChIKeyOHIXULRVBBHDAU-MCXHNFCDSA-N
MW1025.09 g/mol
LogP4.55
Rot. Bonds17
About Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 159319847) has the molecular formula C45H55F3N6O14S2 and a molecular weight of 1025.09 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid.
Molecular Properties
| Compound Name | Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid |
|---|---|
| PubChem CID | 159319847 |
| Molecular Formula | C45H55F3N6O14S2 |
| Molecular Weight | 1025.09 g/mol |
| Exact Mass | 1024.32 |
| IUPAC Name | methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid |
| SMILES | CCc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@@H](CN)C(=O)OC.CCc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)OC.O=C(O)C(F)(F)F |
| InChI | InChI=1S/C24H31N3O7S.C19H23N3O5S.C2HF3O2/c1-6-15-11-18(20(29)25-12-14-8-7-9-16(28)10-14)35-19(15)21(30)27-17(22(31)33-5)13-26-23(32)34-24(2,3)4;1-3-12-8-15(17(24)21-10-11-5-4-6-13(23)7-11)28-16(12)18(25)22-14(9-20)19(26)27-2;3-2(4,5)1(6)7/h7-11,17,28H,6,12-13H2,1-5H3,(H,25,29)(H,26,32)(H,27,30);4-8,14,23H,3,9-10,20H2,1-2H3,(H,21,24)(H,22,25);(H,6,7)/t17-;14-;/m00./s1 |
| InChIKey | OHIXULRVBBHDAU-MCXHNFCDSA-N |
| XLogP | 4.55 |
| TPSA | 311.11 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 70 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1025.09 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid (CID 159319847) is methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid is CCc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@@H](CN)C(=O)OC.CCc1cc(C(=O)NCc2cccc(O)c2)sc1C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is OHIXULRVBBHDAU-MCXHNFCDSA-N. The full InChI is InChI=1S/C24H31N3O7S.C19H23N3O5S.C2HF3O2/c1-6-15-11-18(20(29)25-12-14-8-7-9-16(28)10-14)35-19(15)21(30)27-17(22(31)33-5)13-26-23(32)34-24(2,3)4;1-3-12-8-15(17(24)21-10-11-5-4-6-13(23)7-11)28-16(12)18(25)22-14(9-20)19(26)27-2;3-2(4,5)1(6)7/h7-11,17,28H,6,12-13H2,1-5H3,(H,25,29)(H,26,32)(H,27,30);4-8,14,23H,3,9-10,20H2,1-2H3,(H,21,24)(H,22,25);(H,6,7)/t17-;14-;/m00./s1.
What are the key properties of Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid?
Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 1025.09 g/mol, XLogP of 4.55, 17 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159319847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159319847 — identifiers, structure, computed properties (public domain)
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