methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate

C30H30N2O6 — CID 45139379

IUPACmethyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate
SMILESCCOC(=O)/C=C/C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C30H30N2O6/c1-3-38-28(35)20-19-26(33)31-25(29(36)37-2)21-27(34)32-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20,25H,3,21H2,1-2H3,(H,31,33)(H,32,34)/b20-19+/t25-/m0/s1
InChIKeyRPFUPETZINOCAW-LEMPSFLLSA-N
MW514.58 g/mol
LogP3.26
Rot. Bonds11

About methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate

methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate (PubChem CID 45139379) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate
PubChem CID45139379
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Namemethyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate
SMILESCCOC(=O)/C=C/C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C30H30N2O6/c1-3-38-28(35)20-19-26(33)31-25(29(36)37-2)21-27(34)32-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20,25H,3,21H2,1-2H3,(H,31,33)(H,32,34)/b20-19+/t25-/m0/s1
InChIKeyRPFUPETZINOCAW-LEMPSFLLSA-N
XLogP3.26
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate?
The IUPAC name of methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate (CID 45139379) is methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate is CCOC(=O)/C=C/C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate?
The InChIKey is RPFUPETZINOCAW-LEMPSFLLSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-3-38-28(35)20-19-26(33)31-25(29(36)37-2)21-27(34)32-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20,25H,3,21H2,1-2H3,(H,31,33)(H,32,34)/b20-19+/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate?
methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate has a molecular weight of 514.58 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]-4-oxo-4-(tritylamino)butanoate is sourced from PubChem (CID 45139379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).