methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate

C21H23NO4 — CID 11245137

IUPACmethyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate
SMILESCCOC(=O)N[C@@H](CC=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C21H23NO4/c1-3-26-21(24)22-19(20(23)25-2)15-14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,3,15H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyMGKWODPMDNZXQX-IBGZPJMESA-N
MW353.42 g/mol
LogP3.80
Rot. Bonds7

About methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate

methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate (PubChem CID 11245137) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate
PubChem CID11245137
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate
SMILESCCOC(=O)N[C@@H](CC=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C21H23NO4/c1-3-26-21(24)22-19(20(23)25-2)15-14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,3,15H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyMGKWODPMDNZXQX-IBGZPJMESA-N
XLogP3.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate?
The IUPAC name of methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate (CID 11245137) is methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate.
What is the SMILES notation for methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate?
The canonical SMILES for methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate is CCOC(=O)N[C@@H](CC=C(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate?
The InChIKey is MGKWODPMDNZXQX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-26-21(24)22-19(20(23)25-2)15-14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-14,19H,3,15H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate?
methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate has a molecular weight of 353.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(ethoxycarbonylamino)-5,5-diphenylpent-4-enoate is sourced from PubChem (CID 11245137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).