(1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C19H25N5O4 — CID 7608080

IUPAC(1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCCCCn1nnnc1COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C19H25N5O4/c1-4-5-12-24-17(21-22-23-24)13-28-19(26)14(2)20-18(25)11-8-15-6-9-16(27-3)10-7-15/h6-11,14H,4-5,12-13H2,1-3H3,(H,20,25)/b11-8+/t14-/m0/s1
InChIKeyONXBWVSZJAMHAT-ZHZWZMEUSA-N
MW387.44 g/mol
LogP1.74
Rot. Bonds10

About (1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

(1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 7608080) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID7608080
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name(1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCCCCn1nnnc1COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C19H25N5O4/c1-4-5-12-24-17(21-22-23-24)13-28-19(26)14(2)20-18(25)11-8-15-6-9-16(27-3)10-7-15/h6-11,14H,4-5,12-13H2,1-3H3,(H,20,25)/b11-8+/t14-/m0/s1
InChIKeyONXBWVSZJAMHAT-ZHZWZMEUSA-N
XLogP1.74
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.74
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

N-(2-butylpyrazol-3-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 55674580
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326576
3-(2-oxo-3H-benzimidazol-1-yl)propyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9114906
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607597
(1-propyltetrazol-5-yl)methyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880490
(1-butyltetrazol-5-yl)methyl 7-methoxy-2-methylquinoline-3-carboxylate
CID 18123694
(1-propyltetrazol-5-yl)methyl 4-(4-methoxyphenoxy)butanoate
CID 55402770
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55927422

Frequently Asked Questions

What is the IUPAC name of (1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of (1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 7608080) is (1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for (1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for (1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is CCCCn1nnnc1COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of (1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is ONXBWVSZJAMHAT-ZHZWZMEUSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-4-5-12-24-17(21-22-23-24)13-28-19(26)14(2)20-18(25)11-8-15-6-9-16(27-3)10-7-15/h6-11,14H,4-5,12-13H2,1-3H3,(H,20,25)/b11-8+/t14-/m0/s1.
What are the key properties of (1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
(1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 387.44 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltetrazol-5-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 7608080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).