(E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid

C19H22N2O3 — CID 167119438

IUPAC(E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid
SMILESCCC(C)Cc1ccc(C(=O)N/C(=C/c2ccc[nH]2)C(=O)O)cc1
InChIInChI=1S/C19H22N2O3/c1-3-13(2)11-14-6-8-15(9-7-14)18(22)21-17(19(23)24)12-16-5-4-10-20-16/h4-10,12-13,20H,3,11H2,1-2H3,(H,21,22)(H,23,24)/b17-12+
InChIKeyNXTSMZOVYHMNRN-SFQUDFHCSA-N
MW326.40 g/mol
LogP3.46
Rot. Bonds7

About (E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid

(E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid (PubChem CID 167119438) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid
PubChem CID167119438
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid
SMILESCCC(C)Cc1ccc(C(=O)N/C(=C/c2ccc[nH]2)C(=O)O)cc1
InChIInChI=1S/C19H22N2O3/c1-3-13(2)11-14-6-8-15(9-7-14)18(22)21-17(19(23)24)12-16-5-4-10-20-16/h4-10,12-13,20H,3,11H2,1-2H3,(H,21,22)(H,23,24)/b17-12+
InChIKeyNXTSMZOVYHMNRN-SFQUDFHCSA-N
XLogP3.46
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid (CID 167119438) is (E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid is CCC(C)Cc1ccc(C(=O)N/C(=C/c2ccc[nH]2)C(=O)O)cc1.
What is the InChIKey of (E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid?
The InChIKey is NXTSMZOVYHMNRN-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-13(2)11-14-6-8-15(9-7-14)18(22)21-17(19(23)24)12-16-5-4-10-20-16/h4-10,12-13,20H,3,11H2,1-2H3,(H,21,22)(H,23,24)/b17-12+.
What are the key properties of (E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid?
(E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(2-methylbutyl)benzoyl]amino]-3-(1H-pyrrol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 167119438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).