methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate (PubChem CID 177030552) has the molecular formula C28H32F3NO6 and a molecular weight of 535.56 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate.

Molecular Properties

Compound Name	methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate
PubChem CID	177030552
Molecular Formula	C28H32F3NO6
Molecular Weight	535.56 g/mol
Exact Mass	535.22
IUPAC Name	methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate
SMILES	COC(=O)[C@H](Cc1cccc(C/C(C=O)=C(/c2cccc(CCO)c2)C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChI	InChI=1S/C28H32F3NO6/c1-27(2,3)38-26(36)32-23(25(35)37-4)16-20-9-5-8-19(13-20)15-22(17-34)24(28(29,30)31)21-10-6-7-18(14-21)11-12-33/h5-10,13-14,17,23,33H,11-12,15-16H2,1-4H3,(H,32,36)/b24-22+/t23-/m0/s1
InChIKey	RUMXVANTRKFORM-AYWGPLOBSA-N
XLogP	4.59
TPSA	101.93 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate (CID 177030552) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate is COC(=O)[C@H](Cc1cccc(C/C(C=O)=C(/c2cccc(CCO)c2)C(F)(F)F)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate?

The InChIKey is RUMXVANTRKFORM-AYWGPLOBSA-N. The full InChI is InChI=1S/C28H32F3NO6/c1-27(2,3)38-26(36)32-23(25(35)37-4)16-20-9-5-8-19(13-20)15-22(17-34)24(28(29,30)31)21-10-6-7-18(14-21)11-12-33/h5-10,13-14,17,23,33H,11-12,15-16H2,1-4H3,(H,32,36)/b24-22+/t23-/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate has a molecular weight of 535.56 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-[3-(2-hydroxyethyl)phenyl]but-2-enyl]phenyl]propanoate is sourced from PubChem (CID 177030552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).