[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

C21H21N5O3 — CID 7556978

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H21N5O3/c1-15(18-11-7-4-8-12-18)22-20(27)14-29-21(28)19(26-16(2)23-24-25-26)13-17-9-5-3-6-10-17/h3-13,15H,14H2,1-2H3,(H,22,27)/b19-13-/t15-/m1/s1
InChIKeyNDFZXKNEIIQUKM-JPVKTXQWSA-N
MW391.43 g/mol
LogP2.40
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (PubChem CID 7556978) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
PubChem CID7556978
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
SMILESCc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C21H21N5O3/c1-15(18-11-7-4-8-12-18)22-20(27)14-29-21(28)19(26-16(2)23-24-25-26)13-17-9-5-3-6-10-17/h3-13,15H,14H2,1-2H3,(H,22,27)/b19-13-/t15-/m1/s1
InChIKeyNDFZXKNEIIQUKM-JPVKTXQWSA-N
XLogP2.40
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] (E)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6223671
[2-(2-acetylanilino)-2-oxoethyl] 2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 71953083
[2-(3-methylsulfanylanilino)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908942
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556928
[2-(2,5-difluorophenyl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572886
naphthalen-1-ylmethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908880
[2-oxo-2-(1-phenylethylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 6378721
(Z)-N-(1-hydroxybutan-2-yl)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enamide
CID 110886280
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 18280616
(2-chloro-6-fluorophenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556916
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 29404916
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 24562679

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate (CID 7556978) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
The InChIKey is NDFZXKNEIIQUKM-JPVKTXQWSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-15(18-11-7-4-8-12-18)22-20(27)14-29-21(28)19(26-16(2)23-24-25-26)13-17-9-5-3-6-10-17/h3-13,15H,14H2,1-2H3,(H,22,27)/b19-13-/t15-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate has a molecular weight of 391.43 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate is sourced from PubChem (CID 7556978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).