propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate

C20H21N5O4 — CID 134037138

IUPACpropan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C20H21N5O4/c1-14(2)29-18(26)10-11-21-20(27)17(13-16-9-6-12-28-16)25-19(22-23-24-25)15-7-4-3-5-8-15/h3-9,12-14H,10-11H2,1-2H3,(H,21,27)/b17-13+
InChIKeyVDMFMECDYLVPMC-GHRIWEEISA-N
MW395.42 g/mol
LogP2.39
Rot. Bonds8

About propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate

propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate (PubChem CID 134037138) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate
PubChem CID134037138
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Namepropan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate
SMILESCC(C)OC(=O)CCNC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C20H21N5O4/c1-14(2)29-18(26)10-11-21-20(27)17(13-16-9-6-12-28-16)25-19(22-23-24-25)15-7-4-3-5-8-15/h3-9,12-14H,10-11H2,1-2H3,(H,21,27)/b17-13+
InChIKeyVDMFMECDYLVPMC-GHRIWEEISA-N
XLogP2.39
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769582
(4-phenylphenyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18279113
(Z)-3-(furan-2-yl)-N-(2-methoxyphenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 24661286
(Z)-N-(3,5-dimethoxyphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 18227034
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7363985
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215201
methyl 2-[[(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]benzoate
CID 24684522
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 18285613
naphthalen-1-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18269696
(Z)-N-(4-bromo-3-methylphenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 24661294
(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769583
(Z)-N-(4-chloro-3-fluorophenyl)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 55796584

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate (CID 134037138) is propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate is CC(C)OC(=O)CCNC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is VDMFMECDYLVPMC-GHRIWEEISA-N. The full InChI is InChI=1S/C20H21N5O4/c1-14(2)29-18(26)10-11-21-20(27)17(13-16-9-6-12-28-16)25-19(22-23-24-25)15-7-4-3-5-8-15/h3-9,12-14H,10-11H2,1-2H3,(H,21,27)/b17-13+.
What are the key properties of propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate?
propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 395.42 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 134037138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).